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

• ChemBase编号: 465910
• 分子式: C12H18N2O5S2
• 平均质量: 334.41172
• 单一同位素质量: 334.06571369
• SMILES: c1(S(=O)(=O)N(CCCO)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OCCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C12H18N2O5S2/c1-14(5-2-6-15)21(18,19)12-10(11(16)17)8-3-4-13-7-9(8)20-12/h13,15H,2-7H2,1H3,(H,16,17)
• InChIKey: FMVKVWSKKWOFJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8390255
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.7397394
• LogD (pH = 7.4): -2.828213
• Log P: -2.7405505
• 摩尔折射率: 79.0306 cm^3
• 极化性: 31.053915 Å^3
• 极化表面积: 106.94 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: 6
• 质子供体: 3
• Log P: -0.52
• LOG S: -1.19
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5