3-fluoro-4-(8-methoxy-2-methylquinolin-5-yl)benzene-1-sulfonamide

• ChemBase编号: 389183
• 分子式: C17H15FN2O3S
• 平均质量: 346.3760032
• 单一同位素质量: 346.07874157
• SMILES: S(=O)(=O)(c1cc(c(c2c3c(nc(cc3)C)c(cc2)OC)cc1)F)N
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1ccc(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H15FN2O3S/c1-10-3-5-14-12(7-8-16(23-2)17(14)20-10)13-6-4-11(9-15(13)18)24(19,21)22/h3-9H,1-2H3,(H2,19,21,22)
• InChIKey: VLWXIPBOFSDSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-(8-methoxy-2-methylquinolin-5-yl)benzene-1-sulfonamide
• IUPAC传统名: 3-fluoro-4-(8-methoxy-2-methylquinolin-5-yl)benzenesulfonamide
• 别名: 3-fluoro-4-(8-methoxy-2-methylquinolin-5-yl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.498694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4979243
• LogD (pH = 7.4): 2.4974728
• Log P: 2.5005574
• 摩尔折射率: 88.5445 cm^3
• 极化性: 37.09562 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.37
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 3