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

• ChemBase编号: 413369
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: c1(c(nc2c(c(c(c(c2)OC)OC)OC)c1)N(C)C)CN(C(=O)C(C)C)CCN(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc2c1cc(CN(C(=O)C(C)C)CCN(C)C)c(n2)N(C)C
• InChI: InChI=1S/C23H36N4O4/c1-15(2)23(28)27(11-10-25(3)4)14-16-12-17-18(24-22(16)26(5)6)13-19(29-7)21(31-9)20(17)30-8/h12-13,15H,10-11,14H2,1-9H3
• InChIKey: DJZMFYRENVDTFL-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]-2-methylpropanamide
• IUPAC传统名: N-{[2-(dimethylamino)-5,6,7-trimethoxyquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-methylpropanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-5,6,7-trimethoxy-3-quinolinyl]methyl}-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3012296
• LogD (pH = 7.4): 1.5891758
• Log P: 2.7908459
• 摩尔折射率: 124.1454 cm^3
• 极化性: 48.616913 Å^3
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.66
• LOG S: -2.21
• 极化表面积: 67.37 Å^2
• 可自由旋转的化学键: 4