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

• ChemBase编号: 615574
• 分子式: C17H16N4O4S2
• 平均质量: 404.46334
• 单一同位素质量: 404.06129701
• SMILES: c1(c2nsnc2ccc1)C1c2c(NC(=O)C1)cc(c(NS(=O)(=O)C)c2)OC
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1NS(=O)(=O)C)c1cccc2c1nsn2
• InChI: InChI=1S/C17H16N4O4S2/c1-25-15-8-13-11(6-14(15)21-27(2,23)24)10(7-16(22)18-13)9-4-3-5-12-17(9)20-26-19-12/h3-6,8,10,21H,7H2,1-2H3,(H,18,22)
• InChIKey: QOZIVSFQBPNVLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.886981
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.294964
• LogD (pH = 7.4): 1.1898898
• Log P: 1.2965388
• 摩尔折射率: 102.4583 cm^3
• 极化性: 40.098476 Å^3
• 极化表面积: 110.28 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: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.52
• 极化表面积: 110.28 Å^2
• 可自由旋转的化学键: 3