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

• ChemBase编号: 346704
• 分子式: C13H20N2O6S2
• 平均质量: 364.4377
• 单一同位素质量: 364.07627837
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCC(O)COCC
• Canonical SMILES: CCOCC(CNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)O
• InChI: InChI=1S/C13H20N2O6S2/c1-2-21-7-8(16)5-15-23(19,20)13-11(12(17)18)9-3-4-14-6-10(9)22-13/h8,14-16H,2-7H2,1H3,(H,17,18)
• InChIKey: WGLIMYOFMAHBDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8394847
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.653794
• LogD (pH = 7.4): -2.7544856
• Log P: -2.654495
• 摩尔折射率: 84.7308 cm^3
• 极化性: 33.628124 Å^3
• 极化表面积: 124.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -0.46
• LOG S: -1.46
• 极化表面积: 124.96 Å^2
• 可自由旋转的化学键: 7