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

• ChemBase编号: 695087
• 分子式: C15H18N2O6S2
• 平均质量: 386.44322
• 单一同位素质量: 386.06062831
• SMILES: c1(S(=O)(=O)N(Cc2occc2)CCO)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)Cc1ccco1
• InChI: InChI=1S/C15H18N2O6S2/c18-6-5-17(9-10-2-1-7-23-10)25(21,22)15-13(14(19)20)11-3-4-16-8-12(11)24-15/h1-2,7,16,18H,3-6,8-9H2,(H,19,20)
• InChIKey: GJTMQNBAEXYTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8388667
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0149748
• LogD (pH = 7.4): -2.103816
• Log P: -2.0157812
• 摩尔折射率: 91.1687 cm^3
• 极化性: 35.694977 Å^3
• 极化表面积: 120.08 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: 7
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.47
• 极化表面积: 120.08 Å^2
• 可自由旋转的化学键: 6