N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

• ChemBase编号: 348134
• 分子式: C17H17ClN2O5S
• 平均质量: 396.84528
• 单一同位素质量: 396.05467033
• SMILES: S(=O)(=O)(Nc1cc2c(C(c3c(cc(cc3)O)Cl)CC(=O)N2)cc1OC)C
• Canonical SMILES: COc1cc2c(cc1NS(=O)(=O)C)NC(=O)CC2c1ccc(cc1Cl)O
• InChI: InChI=1S/C17H17ClN2O5S/c1-25-16-6-12-11(10-4-3-9(21)5-13(10)18)7-17(22)19-14(12)8-15(16)20-26(2,23)24/h3-6,8,11,20-21H,7H2,1-2H3,(H,19,22)
• InChIKey: PQPIXLCZANNVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide
• IUPAC传统名: N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-7-yl]methanesulfonamide
• 别名: N-[4-(2-chloro-4-hydroxyphenyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 7.4566975
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.449136
• LogD (pH = 7.4): 1.2110696
• Log P: 1.4533892
• 摩尔折射率: 98.7616 cm^3
• 极化性: 38.162354 Å^3
• 极化表面积: 104.73 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: 5
• 质子供体: 3
• Log P: 2.12
• LOG S: -3.32
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3