N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 344081
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1ccc(cc1)C)Cc1cc2cccc(c2nc1N(C)C)C)C
• InChI: InChI=1S/C27H36N4O/c1-20-10-12-22(13-11-20)14-15-25(32)31(17-16-29(3)4)19-24-18-23-9-7-8-21(2)26(23)28-27(24)30(5)6/h7-13,18H,14-17,19H2,1-6H3
• InChIKey: AMBNOASVIZJXHO-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]-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.131877
• LogD (pH = 7.4): 4.2206674
• Log P: 5.326089
• 摩尔折射率: 134.9597 cm^3
• 极化性: 52.42509 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.78
• LOG S: -4.89
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7