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

• ChemBase编号: 745071
• 分子式: C12H18N2O4S2
• 平均质量: 318.41232
• 单一同位素质量: 318.07079907
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C12H18N2O4S2/c1-2-3-5-14-20(17,18)12-10(11(15)16)8-4-6-13-7-9(8)19-12/h13-14H,2-7H2,1H3,(H,15,16)
• InChIKey: SVSFDMBQHBIQSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(butylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(butylamino)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): -1.0093931
• LogD (pH = 7.4): -1.109776
• Log P: -1.0100973
• 摩尔折射率: 76.8498 cm^3
• 极化性: 30.36963 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: 0.96
• LOG S: -2.34
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5