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

• ChemBase编号: 684416
• 分子式: C31H32N2O4S
• 平均质量: 528.66178
• 单一同位素质量: 528.20827851
• SMILES: n1c(c(CN(C(=O)Cc2c(ccc(c2)OC)OC)C2CC2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)Cc1cc(OC)ccc1OC)C1CC1
• InChI: InChI=1S/C31H32N2O4S/c1-35-25-7-5-6-21(15-25)31-23(14-20-8-12-27(38-4)18-28(20)32-31)19-33(24-9-10-24)30(34)17-22-16-26(36-2)11-13-29(22)37-3/h5-8,11-16,18,24H,9-10,17,19H2,1-4H3
• InChIKey: ROXBFAFNUCSXCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.7857866
• LogD (pH = 7.4): 5.787355
• Log P: 5.787375
• 摩尔折射率: 151.639 cm^3
• 极化性: 61.49517 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: 5.15
• LOG S: -5.86
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6