N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-3-(2-oxopyrrolidin-1-yl)benzamide

• ChemBase编号: 622408
• 分子式: C33H36N4O5
• 平均质量: 568.66274
• 单一同位素质量: 568.26857027
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)c1cc(N2C(=O)CCC2)ccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccc(c1)N1CCCC1=O)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C33H36N4O5/c1-35(2)32-24(19-27-28(41-4)15-16-29(42-5)31(27)34-32)21-36(20-22-11-13-26(40-3)14-12-22)33(39)23-8-6-9-25(18-23)37-17-7-10-30(37)38/h6,8-9,11-16,18-19H,7,10,17,20-21H2,1-5H3
• InChIKey: KHQAHPIAAORQHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.408418
• LogD (pH = 7.4): 4.435746
• Log P: 4.436106
• 摩尔折射率: 163.0822 cm^3
• 极化性: 62.84606 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.65
• LOG S: -5.82
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 6