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

• ChemBase编号: 658651
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: c1(c(nc2c(c1)c(ccc2OC)OC)N(C)C)CN(C(=O)CC)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC)Cc1cc2c(OC)ccc(c2nc1N(C)C)OC
• InChI: InChI=1S/C25H31N3O4/c1-7-23(29)28(15-17-8-10-19(30-4)11-9-17)16-18-14-20-21(31-5)12-13-22(32-6)24(20)26-25(18)27(2)3/h8-14H,7,15-16H2,1-6H3
• InChIKey: GZQCPIOXRWQICQ-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]propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,8-dimethoxyquinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: N-{[2-(dimethylamino)-5,8-dimethoxy-3-quinolinyl]methyl}-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9259956
• LogD (pH = 7.4): 3.953328
• Log P: 3.9536881
• 摩尔折射率: 126.1644 cm^3
• 极化性: 49.32384 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.46
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 4