N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzamide

• ChemBase编号: 858902
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1c(ccc(c1)OC)OC)CCN(C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CCN(C)C)OC
• InChI: InChI=1S/C26H34N4O3/c1-18-9-8-10-19-15-20(25(29(4)5)27-24(18)19)17-30(14-13-28(2)3)26(31)22-16-21(32-6)11-12-23(22)33-7/h8-12,15-16H,13-14,17H2,1-7H3
• InChIKey: PABBGMBXBURASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2,5-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.87880164
• LogD (pH = 7.4): 2.967623
• Log P: 4.072591
• 摩尔折射率: 134.1925 cm^3
• 极化性: 51.72866 Å^3
• 极化表面积: 58.14 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: 5.04
• LOG S: -2.99
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 5