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

• ChemBase编号: 610384
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)Cc1cc(ccc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N2O5S2/c1-16-7-6-8-17(13-16)14-21(27)26-12-11-19-20(15-26)32-24(22(19)23(28)31-2)33(29,30)25-18-9-4-3-5-10-18/h6-8,13,18,25H,3-5,9-12,14-15H2,1-2H3
• InChIKey: MAMRWKXGPGXKEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclohexylsulfamoyl)-6-[2-(3-methylphenyl)acetyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylsulfamoyl)-6-[2-(3-methylphenyl)acetyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclohexylamino)sulfonyl]-6-[(3-methylphenyl)acetyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.656933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.237848
• LogD (pH = 7.4): 4.0758047
• Log P: 4.240518
• 摩尔折射率: 128.0885 cm^3
• 极化性: 50.14289 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: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.6
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5