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

• ChemBase编号: 413533
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)CC1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)CC1CCCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-16-8-6-7-11-19(16)25-33(29,30)24-22(23(28)31-2)18-12-13-26(15-20(18)32-24)21(27)14-17-9-4-3-5-10-17/h6-8,11,17,25H,3-5,9-10,12-15H2,1-2H3
• InChIKey: UEOKKIOXKHKWJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2-cyclohexylacetyl)-2-[(2-methylphenyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-cyclohexylacetyl)-2-[(2-methylphenyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(cyclohexylacetyl)-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: 5.7077346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3871646
• LogD (pH = 7.4): 3.6864774
• Log P: 4.56697
• 摩尔折射率: 127.9073 cm^3
• 极化性: 50.1392 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: 3.93
• LOG S: -5.55
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5