N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 633153
• 分子式: C28H27N3O3S
• 平均质量: 485.59728
• 单一同位素质量: 485.17731274
• SMILES: c1(nc2c(cc1CN(C(=O)c1scnc1)C1CC1)cc1c(c2)CCC1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1nc2cc3CCCc3cc2cc1CN(C(=O)c1cncs1)C1CC1
• InChI: InChI=1S/C28H27N3O3S/c1-33-24-8-4-7-22(27(24)34-2)26-20(12-19-11-17-5-3-6-18(17)13-23(19)30-26)15-31(21-9-10-21)28(32)25-14-29-16-35-25/h4,7-8,11-14,16,21H,3,5-6,9-10,15H2,1-2H3
• InChIKey: TWQRFYVMHYPBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-cyclopropyl-N-{[2-(2,3-dimethoxyphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1336646
• LogD (pH = 7.4): 5.135557
• Log P: 5.1355815
• 摩尔折射率: 136.2392 cm^3
• 极化性: 54.427727 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -5.25
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5