2-[benzyl(methyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 849431
• 分子式: C16H18N2O4S2
• 平均质量: 366.45512
• 单一同位素质量: 366.07079907
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H18N2O4S2/c1-18(10-11-5-3-2-4-6-11)24(21,22)16-14(15(19)20)12-7-8-17-9-13(12)23-16/h2-6,17H,7-10H2,1H3,(H,19,20)
• InChIKey: ZGGJRPWGXFRKPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[benzyl(methyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[benzyl(methyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.838959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3851222
• LogD (pH = 7.4): -0.473737
• Log P: -0.38593152
• 摩尔折射率: 92.4855 cm^3
• 极化性: 36.21237 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4