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

• ChemBase编号: 434866
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)c1c(OC)cccc1)CCN(C)C
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CCN(C)C
• InChI: InChI=1S/C25H32N4O2/c1-18-10-9-11-19-16-20(24(28(4)5)26-23(18)19)17-29(15-14-27(2)3)25(30)21-12-7-8-13-22(21)31-6/h7-13,16H,14-15,17H2,1-6H3
• InChIKey: XGLKWGDUNCXGNN-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-methoxybenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-2-methoxybenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0364729
• LogD (pH = 7.4): 3.1252942
• Log P: 4.2302623
• 摩尔折射率: 127.7293 cm^3
• 极化性: 49.230316 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.02
• LOG S: -3.57
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5