N-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-N-cyclopropyl-2,3-dimethoxybenzamide

• ChemBase编号: 594048
• 分子式: C29H27ClN2O3
• 平均质量: 486.98928
• 单一同位素质量: 486.17102041
• SMILES: C(=O)(c1c(c(OC)ccc1)OC)N(Cc1c(nc2c(c1)cccc2C)c1cc(Cl)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1OC)C(=O)N(C1CC1)Cc1cc2cccc(c2nc1c1cccc(c1)Cl)C
• InChI: InChI=1S/C29H27ClN2O3/c1-18-7-4-8-19-15-21(27(31-26(18)19)20-9-5-10-22(30)16-20)17-32(23-13-14-23)29(33)24-11-6-12-25(34-2)28(24)35-3/h4-12,15-16,23H,13-14,17H2,1-3H3
• InChIKey: OTGVCHOUFNQVML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-N-cyclopropyl-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}-N-cyclopropyl-2,3-dimethoxybenzamide
• 别名: N-{[2-(3-chlorophenyl)-8-methyl-3-quinolinyl]methyl}-N-cyclopropyl-2,3-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 6.4534407
• LogD (pH = 7.4): 6.454121
• Log P: 6.4541297
• 摩尔折射率: 138.2115 cm^3
• 极化性: 55.645645 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 5.95
• LOG S: -6.47
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5