N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 529677
• 分子式: C29H40N4O4
• 平均质量: 508.6523
• 单一同位素质量: 508.30495578
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)CCc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: COc1cc2nc(N(C)C)c(cc2c(c1OC)OC)CN(C(=O)CCc1ccc(cc1)C)CCN(C)C
• InChI: InChI=1S/C29H40N4O4/c1-20-9-11-21(12-10-20)13-14-26(34)33(16-15-31(2)3)19-22-17-23-24(30-29(22)32(4)5)18-25(35-6)28(37-8)27(23)36-7/h9-12,17-18H,13-16,19H2,1-8H3
• InChIKey: UGCBQBLCCWVJCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2475719
• LogD (pH = 7.4): 3.137977
• Log P: 4.3396535
• 摩尔折射率: 149.3081 cm^3
• 极化性: 58.14388 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.42
• LOG S: -4.67
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 7