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

• ChemBase编号: 575903
• 分子式: C14H22N2O4S2
• 平均质量: 346.46548
• 单一同位素质量: 346.10209919
• SMILES: c1(S(=O)(=O)N(CCC)CCC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)CCC
• InChI: InChI=1S/C14H22N2O4S2/c1-3-7-16(8-4-2)22(19,20)14-12(13(17)18)10-5-6-15-9-11(10)21-14/h15H,3-9H2,1-2H3,(H,17,18)
• InChIKey: OGOIMWDFLWQALO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dipropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(dipropylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(dipropylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.838972
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3509351
• LogD (pH = 7.4): -0.4395121
• Log P: -0.3517449
• 摩尔折射率: 86.4181 cm^3
• 极化性: 34.01897 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.32
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6