2-[(2H-1,3-benzodioxol-5-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 313417
• 分子式: C16H16N2O6S2
• 平均质量: 396.43804
• 单一同位素质量: 396.04497824
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N2O6S2/c19-15(20)14-10-3-4-17-7-13(10)25-16(14)26(21,22)18-6-9-1-2-11-12(5-9)24-8-23-11/h1-2,5,17-18H,3-4,6-8H2,(H,19,20)
• InChIKey: MQMXATHDJFNQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(1,3-benzodioxol-5-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8394413
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.98558426
• LogD (pH = 7.4): -1.0865197
• Log P: -0.98628265
• 摩尔折射率: 93.3557 cm^3
• 极化性: 36.952965 Å^3
• 极化表面积: 113.96 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: 7
• 质子供体: 3
• Log P: 1.0
• LOG S: -2.94
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 4