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

• ChemBase编号: 574182
• 分子式: C27H26N2O2S2
• 平均质量: 474.63754
• 单一同位素质量: 474.14357008
• SMILES: n1c(c(CN(C(=O)Cc2cscc2)C2CC2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)Cc1cscc1)C1CC1
• InChI: InChI=1S/C27H26N2O2S2/c1-31-23-5-3-4-20(14-23)27-21(13-19-6-9-24(32-2)15-25(19)28-27)16-29(22-7-8-22)26(30)12-18-10-11-33-17-18/h3-6,9-11,13-15,17,22H,7-8,12,16H2,1-2H3
• InChIKey: XXQKRFHRKKCDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.8815713
• LogD (pH = 7.4): 5.8831396
• Log P: 5.8831596
• 摩尔折射率: 135.8184 cm^3
• 极化性: 55.10989 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 4.79
• LOG S: -6.27
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6