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

• ChemBase编号: 863168
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: c1(S(=O)(=O)NC(CCc2ccccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CC(NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCc1ccccc1
• InChI: InChI=1S/C18H22N2O4S2/c1-12(7-8-13-5-3-2-4-6-13)20-26(23,24)18-16(17(21)22)14-9-10-19-11-15(14)25-18/h2-6,12,19-20H,7-11H2,1H3,(H,21,22)
• InChIKey: SVTAJHGGUWAVIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394566
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.5409868
• LogD (pH = 7.4): 0.44024032
• Log P: 0.5402864
• 摩尔折射率: 101.3636 cm^3
• 极化性: 39.877216 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.33
• LOG S: -4.07
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6