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

• ChemBase编号: 687043
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)c1cc(c(cc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C25H26N2O5S2/c1-15-9-10-18(13-17(15)3)23(28)27-12-11-19-21(14-27)33-25(22(19)24(29)32-4)34(30,31)26-20-8-6-5-7-16(20)2/h5-10,13,26H,11-12,14H2,1-4H3
• InChIKey: AZNAABVMVHOIQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7077327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9660773
• LogD (pH = 7.4): 4.265391
• Log P: 5.1458836
• 摩尔折射率: 132.8829 cm^3
• 极化性: 50.8704 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.02
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4