(2E)-N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide

• ChemBase编号: 470379
• 分子式: C30H36N4O5
• 平均质量: 532.63064
• 单一同位素质量: 532.26857027
• SMILES: c1(c(CN(C(=O)/C=C/c2ccc(cc2)OC)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)/C=C/c1ccc(cc1)OC)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C30H36N4O5/c1-22(35)32-13-15-33(16-14-32)30-25(19-24-8-11-27(39-4)20-28(24)31-30)21-34(17-18-37-2)29(36)12-7-23-5-9-26(38-3)10-6-23/h5-12,19-20H,13-18,21H2,1-4H3/b12-7+
• InChIKey: JDPBMPPMYFNSQY-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• IUPAC传统名: (2E)-N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5806153
• LogD (pH = 7.4): 3.0611093
• Log P: 3.072821
• 摩尔折射率: 152.2427 cm^3
• 极化性: 58.84887 Å^3
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.29
• 极化表面积: 84.44 Å^2
• 可自由旋转的化学键: 7