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

• ChemBase编号: 576060
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)CCc1c(OC)cccc1)CCN(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CCN(C)C
• InChI: InChI=1S/C27H36N4O2/c1-20-10-9-12-22-18-23(27(30(4)5)28-26(20)22)19-31(17-16-29(2)3)25(32)15-14-21-11-7-8-13-24(21)33-6/h7-13,18H,14-17,19H2,1-6H3
• InChIKey: DLYCYIPUIQEXQL-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-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4607842
• LogD (pH = 7.4): 3.5495749
• Log P: 4.654996
• 摩尔折射率: 136.3817 cm^3
• 极化性: 53.143555 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 5.2
• LOG S: -4.33
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7