methyl 6-(2,2-diphenylacetyl)-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 834723
• 分子式: C24H24N2O5S2
• 平均质量: 484.58776
• 单一同位素质量: 484.11266388
• SMILES: c1(c(c2c(s1)CN(C(=O)C(c1ccccc1)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H24N2O5S2/c1-25-33(29,30)24-21(23(28)31-2)18-13-14-26(15-19(18)32-24)22(27)20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,20,25H,13-15H2,1-2H3
• InChIKey: ZOLWHODLWAGTIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,2-diphenylacetyl)-2-(methylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,2-diphenylacetyl)-2-(methylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(diphenylacetyl)-2-[(methylamino)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6771617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6020672
• LogD (pH = 7.4): 3.4458272
• Log P: 3.6046166
• 摩尔折射率: 126.7026 cm^3
• 极化性: 49.47277 Å^3
• 极化表面积: 92.78 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -5.05
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5