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

• ChemBase编号: 431863
• 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)CCc1ccc(cc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H26N2O5S2/c1-17-8-10-18(11-9-17)12-13-22(28)27-15-14-20-21(16-27)33-25(23(20)24(29)32-2)34(30,31)26-19-6-4-3-5-7-19/h3-11,26H,12-16H2,1-2H3
• InChIKey: NWEICCQGLVNGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(4-methylphenyl)propanoyl]-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[3-(4-methylphenyl)propanoyl]-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-[3-(4-methylphenyl)propanoyl]-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): 4.3592153
• LogD (pH = 7.4): 3.6613572
• Log P: 4.543775
• 摩尔折射率: 131.4529 cm^3
• 极化性: 51.231827 Å^3
• 极化表面积: 92.78 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: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.64
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6