N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase编号: 600640
• 分子式: C27H26N2O2S2
• 平均质量: 474.63754
• 单一同位素质量: 474.14357008
• SMILES: C(=O)(N(Cc1c(nc2c(c1)ccc(c2)SC)c1cc(OC)ccc1)C1CC1)c1sc(cc1)C
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)c1ccc(s1)C)C1CC1
• InChI: InChI=1S/C27H26N2O2S2/c1-17-7-12-25(33-17)27(30)29(21-9-10-21)16-20-13-18-8-11-23(32-3)15-24(18)28-26(20)19-5-4-6-22(14-19)31-2/h4-8,11-15,21H,9-10,16H2,1-3H3
• InChIKey: HSFCPHCAJOGEPR-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-cyclopropyl-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.6797066
• LogD (pH = 7.4): 6.6812744
• Log P: 6.6812944
• 摩尔折射率: 136.6074 cm^3
• 极化性: 54.82324 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.68
• LOG S: -5.7
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5