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

• ChemBase编号: 552292
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(C(=O)CCCc1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C25H26N2O5S2/c1-32-24(29)23-20-15-16-27(22(28)14-8-11-18-9-4-2-5-10-18)17-21(20)33-25(23)34(30,31)26-19-12-6-3-7-13-19/h2-7,9-10,12-13,26H,8,11,14-17H2,1H3
• InChIKey: PPOVYSXBRAUQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(4-phenylbutanoyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(4-phenylbutanoyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-(4-phenylbutanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.6928596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2903624
• LogD (pH = 7.4): 3.5925043
• Log P: 4.474922
• 摩尔折射率: 131.0127 cm^3
• 极化性: 51.30724 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.49
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7