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

• ChemBase编号: 362663
• 分子式: C26H31FN4O
• 平均质量: 434.5489432
• 单一同位素质量: 434.24818985
• SMILES: c1(c(nc2c(c1)cccc2C)N(C)C)CN(C(=O)/C=C/c1cc(F)ccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)/C=C/c1cccc(c1)F)Cc1cc2cccc(c2nc1N(C)C)C)C
• InChI: InChI=1S/C26H31FN4O/c1-19-8-6-10-21-17-22(26(30(4)5)28-25(19)21)18-31(15-14-29(2)3)24(32)13-12-20-9-7-11-23(27)16-20/h6-13,16-17H,14-15,18H2,1-5H3/b13-12+
• InChIKey: PWUUPQHSCUTWMI-OUKQBFOZSA-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-(3-fluorophenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(dimethylamino)-8-methylquinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)prop-2-enamide
• 别名: (2E)-N-[2-(dimethylamino)ethyl]-N-{[2-(dimethylamino)-8-methyl-3-quinolinyl]methyl}-3-(3-fluorophenyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8420906
• LogD (pH = 7.4): 3.930911
• Log P: 5.035893
• 摩尔折射率: 131.2282 cm^3
• 极化性: 50.0829 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.64
• LOG S: -4.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6