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

• ChemBase编号: 377029
• 分子式: C14H22N2O4S2
• 平均质量: 346.46548
• 单一同位素质量: 346.10209919
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCC(C)(C)C
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCC(C)(C)C
• InChI: InChI=1S/C14H22N2O4S2/c1-14(2,3)5-7-16-22(19,20)13-11(12(17)18)9-4-6-15-8-10(9)21-13/h15-16H,4-8H2,1-3H3,(H,17,18)
• InChIKey: GENMRQKBFSNHRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.839508
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.42232686
• LogD (pH = 7.4): -0.52271205
• Log P: -0.42303097
• 摩尔折射率: 85.8735 cm^3
• 极化性: 34.018997 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.13
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5