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

• ChemBase编号: 385891
• 分子式: C14H16N2O5S2
• 平均质量: 356.41724
• 单一同位素质量: 356.05006362
• SMILES: c1(S(=O)(=O)N(Cc2occc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C14H16N2O5S2/c1-16(8-9-3-2-6-21-9)23(19,20)14-12(13(17)18)10-4-5-15-7-11(10)22-14/h2-3,6,15H,4-5,7-8H2,1H3,(H,17,18)
• InChIKey: WUTRJQIJXAIPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8389416
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3248749
• LogD (pH = 7.4): -1.413546
• Log P: -1.3256835
• 摩尔折射率: 84.8764 cm^3
• 极化性: 33.189484 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 4