4-（异丙基氨基）二苯胺的3D结构（DB14195）

7573 -OEChem-07031817563D 35 36 0 0 0 0 0 0 0999 V2000 3.8451 0.3405 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6885 1.2481 -0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4739-0.8661 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 0.5631 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 -2.0251 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 05.9463 -0.5876 -0.6711 c 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0-0.2975 1.0198 0.0121 c 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00士重0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00士板0 1.6105 -0.3801 -0.4744 c 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 1.9684 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -0.1546 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 00士教0 0 0 -2.7985 0.3813 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9787 0.7430 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 -0.8416 0.6519 C 0 0 0 0 00 0 0 0 0 0 0 0-5.0780 -0.1153 -0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0-3.8205 -1.7000 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0-4.9989 -1.3369 0.0167 C.0167 CO0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 -1.1359 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 1.0098 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 -2.9289 0.2031 0.2031 0.2031 0.2031 0.2031 0.2031H 00 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -1.7892 1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 -2.2663 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.6.0549 0.2397 -1.3812 H0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 -1.4684 -1.0994 h 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.6.4839 -0.3102 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 2.5640 2.4944 1.0944 1.0944 1.0944 1.0944 1.0944 1.0944 1.0944 1.0944 1.0944 1.0944 1.0944 1.090844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9639 -1.3083 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.8869 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3963 -0.8997 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 2.2314 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0528 1.6917 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8242 -1.1410 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9957 0.1673 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 -2.6489 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8553 -2.0047 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 30 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > <DATABASE_ID> DB14195 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OUBMGJOQLXMSNT-UHFFFAOYSA-N/SDF?record_type=3d > <SMILES> CC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C15H18N2/c1-12(2)16-14-8-10-15(11-9-14)17-13-6-4-3-5-7-13/h3-12,16-17H,1-2H3 > <INCHI_KEY> OUBMGJOQLXMSNT-UHFFFAOYSA-N > <FORMULA> C15H18N2 > <MOLECULAR_WEIGHT> 226.323 > <EXACT_MASS> 226.146998588 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 26.885128183116507 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> N1-phenyl-N4-(propan-2-yl)benzene-1,4-diamine > <ALOGPS_LOGP> 4.22 > <JCHEM_LOGP> 3.6593326979999996 > <ALOGPS_LOGS> -3.67 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 6.416684718615284 > <JCHEM_POLAR_SURFACE_AREA> 24.06 > <JCHEM_REFRACTIVITY> 73.90540000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 4.80e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> IPPD > <JCHEM_VEBER_RULE> 1 $$$$

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4-（异丙基氨基）二苯胺的3D结构（DB14195）

4-（异丙基氨基）二苯胺（DB14195）的结构