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

• ChemBase编号: 615988
• 分子式: C27H28N2O3S
• 平均质量: 460.58782
• 单一同位素质量: 460.18206377
• SMILES: n1c(c(CN(C(=O)c2sccc2)CCCOC)cc2c1cc(cc2)OC)c1c(C)cccc1
• Canonical SMILES: COCCCN(C(=O)c1cccs1)Cc1cc2ccc(cc2nc1c1ccccc1C)OC
• InChI: InChI=1S/C27H28N2O3S/c1-19-8-4-5-9-23(19)26-21(16-20-11-12-22(32-3)17-24(20)28-26)18-29(13-7-14-31-2)27(30)25-10-6-15-33-25/h4-6,8-12,15-17H,7,13-14,18H2,1-3H3
• InChIKey: YUNRYHKWEIWLBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.4613585
• LogD (pH = 7.4): 5.4679723
• Log P: 5.4680576
• 摩尔折射率: 132.5311 cm^3
• 极化性: 53.191284 Å^3
• 极化表面积: 51.66 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 5.2
• LOG S: -5.59
• 极化表面积: 51.66 Å^2