1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 435116
• 分子式: C31H37ClN4O4
• 平均质量: 565.10288
• 单一同位素质量: 564.25033336
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)c(ccc3OC)OC)N(C)C)CCCN2C(=O)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)C1(CC1)c1ccc(cc1)Cl)CCCN1CCCC1=O)c(n2)N(C)C)OC
• InChI: InChI=1S/C31H37ClN4O4/c1-34(2)29-21(19-24-25(39-3)12-13-26(40-4)28(24)33-29)20-36(18-6-17-35-16-5-7-27(35)37)30(38)31(14-15-31)22-8-10-23(32)11-9-22/h8-13,19H,5-7,14-18,20H2,1-4H3
• InChIKey: OIEDFEMRGLSLKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2648134
• LogD (pH = 7.4): 4.292151
• Log P: 4.292511
• 摩尔折射率: 157.3127 cm^3
• 极化性: 61.307938 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.48
• LOG S: -4.68
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8