N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 386072
• 分子式: C31H34N2O4
• 平均质量: 498.61266
• 单一同位素质量: 498.25185758
• SMILES: n1c(c(CN(C(=O)CCc2c(OC)cccc2)CCOC)cc2c1cc(cc2)OC)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)CCc1ccccc1OC)Cc1cc2ccc(cc2nc1c1cccc(c1)C)OC
• InChI: InChI=1S/C31H34N2O4/c1-22-8-7-10-25(18-22)31-26(19-24-12-14-27(36-3)20-28(24)32-31)21-33(16-17-35-2)30(34)15-13-23-9-5-6-11-29(23)37-4/h5-12,14,18-20H,13,15-17,21H2,1-4H3
• InChIKey: ZHHWINHGHOQSLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[7-methoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}-N-(2-methoxyethyl)-3-(2-methoxyphenyl)propanamide
• 别名: N-(2-methoxyethyl)-N-{[7-methoxy-2-(3-methylphenyl)-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): 5.7509894
• LogD (pH = 7.4): 5.762135
• Log P: 5.762279
• 摩尔折射率: 145.8914 cm^3
• 极化性: 59.13995 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.82
• LOG S: -6.28
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 8