N-(2-methoxyethyl)-3-methyl-N-{[2-(2-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 667590
• 分子式: C27H28N2O2S2
• 平均质量: 476.65342
• 单一同位素质量: 476.15922015
• SMILES: n1c(c(CN(C(=O)c2c(ccs2)C)CCOC)cc2c1cc(SC)cc2)c1c(C)cccc1
• Canonical SMILES: COCCN(C(=O)c1sccc1C)Cc1cc2ccc(cc2nc1c1ccccc1C)SC
• InChI: InChI=1S/C27H28N2O2S2/c1-18-7-5-6-8-23(18)25-21(15-20-9-10-22(32-4)16-24(20)28-25)17-29(12-13-31-3)27(30)26-19(2)11-14-33-26/h5-11,14-16H,12-13,17H2,1-4H3
• InChIKey: ZTIJNMPVKIAYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-methyl-N-{[2-(2-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3-methyl-N-{[2-(2-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-(2-methoxyethyl)-3-methyl-N-{[2-(2-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.7062507
• LogD (pH = 7.4): 6.7073927
• Log P: 6.7074075
• 摩尔折射率: 139.0026 cm^3
• 极化性: 55.493286 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: 5.67
• LOG S: -6.41
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6