methyl 6-butanoyl-2-[(4-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 530743
• 分子式: C20H24N2O5S2
• 平均质量: 436.54496
• 单一同位素质量: 436.11266388
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(C(=O)CCC)CC2)C(=O)OC
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O5S2/c1-4-5-17(23)22-11-10-15-16(12-22)28-20(18(15)19(24)27-3)29(25,26)21-14-8-6-13(2)7-9-14/h6-9,21H,4-5,10-12H2,1-3H3
• InChIKey: GJGNGULNHUJRLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.735115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2386844
• LogD (pH = 7.4): 2.5331678
• Log P: 3.409971
• 摩尔折射率: 111.3579 cm^3
• 极化性: 43.526108 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.23
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 3