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

• ChemBase编号: 791812
• 分子式: C17H20N2O4S2
• 平均质量: 380.4817
• 单一同位素质量: 380.08644913
• SMILES: c1(S(=O)(=O)N(Cc2ccccc2)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)Cc1ccccc1
• InChI: InChI=1S/C17H20N2O4S2/c1-2-19(11-12-6-4-3-5-7-12)25(22,23)17-15(16(20)21)13-8-9-18-10-14(13)24-17/h3-7,18H,2,8-11H2,1H3,(H,20,21)
• InChIKey: GUACGTSYWXPWCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.02831305
• LogD (pH = 7.4): -0.1170269
• Log P: -0.029121054
• 摩尔折射率: 97.2341 cm^3
• 极化性: 38.04301 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.15
• LOG S: -3.81
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5