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

• ChemBase编号: 568954
• 分子式: C22H24F2N2O5S2
• 平均质量: 498.5631664
• 单一同位素质量: 498.10947032
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)F)F)c(c2c(s1)CN(C(=O)C1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)F)C(=O)C1CCCCC1
• InChI: InChI=1S/C22H24F2N2O5S2/c1-31-21(28)19-15-9-10-26(20(27)13-5-3-2-4-6-13)12-18(15)32-22(19)33(29,30)25-14-7-8-16(23)17(24)11-14/h7-8,11,13,25H,2-6,9-10,12H2,1H3
• InChIKey: PLWIOEJRZLBGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6509795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9519277
• LogD (pH = 7.4): 3.2628002
• Log P: 4.150351
• 摩尔折射率: 118.7238 cm^3
• 极化性: 46.06175 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: 5
• 质子供体: 1
• Log P: 3.61
• LOG S: -5.08
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4