(2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase编号: 345022
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)/C=C/c1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1cc2cccc(c2nc1N(C)C)C)CCN(C)C
• InChI: InChI=1S/C27H34N4O2/c1-20-8-7-9-22-18-23(27(30(4)5)28-26(20)22)19-31(17-16-29(2)3)25(32)15-12-21-10-13-24(33-6)14-11-21/h7-15,18H,16-17,19H2,1-6H3/b15-12+
• InChIKey: AXFMJYKZFJNXJI-NTCAYCPXSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5417174
• LogD (pH = 7.4): 3.630538
• Log P: 4.7355194
• 摩尔折射率: 137.475 cm^3
• 极化性: 52.98267 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 5.42
• LOG S: -4.13
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6