N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 403311
• 分子式: C30H31ClN2O4
• 平均质量: 519.03114
• 单一同位素质量: 518.19723516
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)CCOC)cc2c1cc(cc2)Cl)c1cc(ccc1)C
• Canonical SMILES: COCCN(C(=O)Cc1cc(OC)ccc1OC)Cc1cc2ccc(cc2nc1c1cccc(c1)C)Cl
• InChI: InChI=1S/C30H31ClN2O4/c1-20-6-5-7-22(14-20)30-24(15-21-8-9-25(31)18-27(21)32-30)19-33(12-13-35-2)29(34)17-23-16-26(36-3)10-11-28(23)37-4/h5-11,14-16,18H,12-13,17,19H2,1-4H3
• InChIKey: DEYCATUIDZBQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide
• 别名: N-{[7-chloro-2-(3-methylphenyl)-3-quinolinyl]methyl}-2-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.9210963
• LogD (pH = 7.4): 5.9217467
• Log P: 5.9217553
• 摩尔折射率: 146.0952 cm^3
• 极化性: 59.113155 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 5.87
• LOG S: -6.62
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 7