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

• ChemBase编号: 626061
• 分子式: C18H22N2O4S2
• 平均质量: 394.50828
• 单一同位素质量: 394.10209919
• SMILES: c1(S(=O)(=O)N(CCCc2ccccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CCCc1ccccc1)C
• InChI: InChI=1S/C18H22N2O4S2/c1-20(11-5-8-13-6-3-2-4-7-13)26(23,24)18-16(17(21)22)14-9-10-19-12-15(14)25-18/h2-4,6-7,19H,5,8-12H2,1H3,(H,21,22)
• InChIKey: GAEAVXDSFZLXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(3-phenylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[methyl(3-phenylpropyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[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: 2.839026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3481059
• LogD (pH = 7.4): 0.25963417
• Log P: 0.34729475
• 摩尔折射率: 101.8415 cm^3
• 极化性: 39.8772 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.41
• LOG S: -4.13
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6