(2E)-N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase编号: 507278
• 分子式: C26H29N3O2
• 平均质量: 415.52736
• 单一同位素质量: 415.22597718
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)/C=C/c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C26H29N3O2/c1-18-5-9-20-16-21(26(28(2)3)27-24(20)15-18)17-29(22-10-11-22)25(30)14-8-19-6-12-23(31-4)13-7-19/h5-9,12-16,22H,10-11,17H2,1-4H3/b14-8+
• InChIKey: BCNNALJLEKQXFM-RIYZIHGNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopropyl-N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-cyclopropyl-N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.613624
• LogD (pH = 7.4): 5.167322
• Log P: 5.18244
• 摩尔折射率: 126.6671 cm^3
• 极化性: 48.87501 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.24
• LOG S: -6.05
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5