2-{[3-(propan-2-yloxy)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 400988
• 分子式: C14H22N2O5S2
• 平均质量: 362.46488
• 单一同位素质量: 362.09701381
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H22N2O5S2/c1-9(2)21-7-3-5-16-23(19,20)14-12(13(17)18)10-4-6-15-8-11(10)22-14/h9,15-16H,3-8H2,1-2H3,(H,17,18)
• InChIKey: IZPYDDJGORJRKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8395076
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5469248
• LogD (pH = 7.4): -1.6473173
• Log P: -1.5476289
• 摩尔折射率: 88.0525 cm^3
• 极化性: 34.762474 Å^3
• 极化表面积: 104.73 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: 6
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.24
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 7