4-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 706470
• 分子式: C17H18N2O5S
• 平均质量: 362.40022
• 单一同位素质量: 362.09364269
• SMILES: S(=O)(=O)(c1ccc(C2c3c(NC(=O)C2)cc(c(c3)OC)O)cc1)NC
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H18N2O5S/c1-18-25(22,23)11-5-3-10(4-6-11)12-8-17(21)19-14-9-15(20)16(24-2)7-13(12)14/h3-7,9,12,18,20H,8H2,1-2H3,(H,19,21)
• InChIKey: PVTGGQGOMTYKKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-(7-hydroxy-6-methoxy-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-N-methylbenzenesulfonamide
• 别名: 4-(7-hydroxy-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.510108
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.305871
• LogD (pH = 7.4): 1.3026512
• Log P: 1.3059121
• 摩尔折射率: 94.3282 cm^3
• 极化性: 36.203342 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: 0.86
• LOG S: -2.58
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 3