N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide

• ChemBase编号: 393232
• 分子式: C28H27ClN2O4
• 平均质量: 490.97798
• 单一同位素质量: 490.16593503
• SMILES: c1(nc2c(cc1CN(C(=O)C)Cc1ccc(cc1)OC)ccc(c2)Cl)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)Cc1cc2ccc(cc2nc1c1cc(OC)ccc1OC)Cl
• InChI: InChI=1S/C28H27ClN2O4/c1-18(32)31(16-19-5-9-23(33-2)10-6-19)17-21-13-20-7-8-22(29)14-26(20)30-28(21)25-15-24(34-3)11-12-27(25)35-4/h5-15H,16-17H2,1-4H3
• InChIKey: CLRATFWUIMDEJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: N-{[7-chloro-2-(2,5-dimethoxyphenyl)-3-quinolinyl]methyl}-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.187675
• LogD (pH = 7.4): 5.18777
• Log P: 5.1877713
• 摩尔折射率: 136.3644 cm^3
• 极化性: 55.490993 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.38
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5