4-[({[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide

• ChemBase编号: 721187
• 分子式: C25H25N3O3S2
• 平均质量: 479.6143
• 单一同位素质量: 479.13373368
• SMILES: S(=O)(=O)(c1ccc(cc1)CNCc1c(nc2c(c1)ccc(c2)SC)c1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)c1nc2cc(SC)ccc2cc1CNCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C25H25N3O3S2/c1-31-21-8-5-18(6-9-21)25-20(13-19-7-10-22(32-2)14-24(19)28-25)16-27-15-17-3-11-23(12-4-17)33(26,29)30/h3-14,27H,15-16H2,1-2H3,(H2,26,29,30)
• InChIKey: NJDADMDVHVBCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}amino)methyl]benzene-1-sulfonamide
• IUPAC传统名: 4-[({[2-(4-methoxyphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}amino)methyl]benzenesulfonamide
• 别名: 4-[({[2-(4-methoxyphenyl)-7-(methylthio)-3-quinolinyl]methyl}amino)methyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.239687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5047756
• LogD (pH = 7.4): 3.0042598
• Log P: 4.3133574
• 摩尔折射率: 133.9841 cm^3
• 极化性: 55.402885 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.09
• LOG S: -4.5
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 6