N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 374707
• 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)C(C)C)Cc2occc2)cc2c1cc(SC)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(SC)ccc2cc1CN(C(=O)C(C)C)Cc1ccco1
• InChI: InChI=1S/C27H28N2O3S/c1-18(2)27(30)29(17-23-9-6-12-32-23)16-21-13-19-10-11-24(33-4)15-25(19)28-26(21)20-7-5-8-22(14-20)31-3/h5-15,18H,16-17H2,1-4H3
• InChIKey: CPKUIUMXHNKAKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-2-methylpropanamide
• 别名: N-(2-furylmethyl)-N-{[2-(3-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.829467
• LogD (pH = 7.4): 5.831035
• Log P: 5.831055
• 摩尔折射率: 132.9844 cm^3
• 极化性: 54.06068 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.88
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5