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

• ChemBase编号: 785747
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCCc1ccccc1
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C18H22N2O4S2/c21-17(22)16-14-9-11-19-12-15(14)25-18(16)26(23,24)20-10-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,19-20H,4-5,8-12H2,(H,21,22)
• InChIKey: PUCVRNIUJHVPMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-phenylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(4-phenylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[(4-phenylbutyl)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): 0.56897956
• LogD (pH = 7.4): 0.46859658
• Log P: 0.5682754
• 摩尔折射率: 101.5458 cm^3
• 极化性: 39.804348 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.45
• LOG S: -4.17
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7