N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-sulfamoylthiophene-2-carboxamide

• ChemBase编号: 500745
• 分子式: C14H13N3O4S2
• 平均质量: 351.40072
• 单一同位素质量: 351.03474791
• SMILES: c1(c(C(=O)NC2CC(=O)Nc3c2cccc3)scc1)S(=O)(=O)N
• Canonical SMILES: O=C1CC(NC(=O)c2sccc2S(=O)(=O)N)c2c(N1)cccc2
• InChI: InChI=1S/C14H13N3O4S2/c15-23(20,21)11-5-6-22-13(11)14(19)17-10-7-12(18)16-9-4-2-1-3-8(9)10/h1-6,10H,7H2,(H,16,18)(H,17,19)(H2,15,20,21)
• InChIKey: CQGRGZPGHAUKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-sulfamoylthiophene-2-carboxamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-3-sulfamoylthiophene-2-carboxamide
• 别名: 3-(aminosulfonyl)-N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.995742
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.52664375
• LogD (pH = 7.4): 0.5171418
• Log P: 0.52676666
• 摩尔折射率: 86.367 cm^3
• 极化性: 32.863205 Å^3
• 极化表面积: 118.36 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: 3
• Log P: -0.49
• LOG S: -2.65
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 3