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

• ChemBase编号: 639538
• 分子式: C22H24F2N2O5S2
• 平均质量: 498.5631664
• 单一同位素质量: 498.10947032
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1cc(cc(c1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1cc(F)cc(c1)F
• InChI: InChI=1S/C22H24F2N2O5S2/c1-31-21(28)19-17-7-8-26(20(27)13-9-14(23)11-15(24)10-13)12-18(17)32-22(19)33(29,30)25-16-5-3-2-4-6-16/h9-11,16,25H,2-8,12H2,1H3
• InChIKey: QPAZAFLQVLKSMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.656922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.029665
• LogD (pH = 7.4): 3.8676186
• Log P: 4.0323353
• 摩尔折射率: 119.4287 cm^3
• 极化性: 45.867588 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.54
• LOG S: -5.76
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4