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

• ChemBase编号: 544177
• 分子式: C23H27FN2O5S2
• 平均质量: 494.5992832
• 单一同位素质量: 494.13454219
• SMILES: c1(c(c2c(s1)CN(C(=O)C1CCCCC1)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)C1CCCCC1
• InChI: InChI=1S/C23H27FN2O5S2/c1-31-22(28)20-18-11-12-26(21(27)16-5-3-2-4-6-16)14-19(18)32-23(20)33(29,30)25-13-15-7-9-17(24)10-8-15/h7-10,16,25H,2-6,11-14H2,1H3
• InChIKey: KUCAXKSNXAIHJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6527696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0714674
• LogD (pH = 7.4): 3.9082105
• Log P: 4.074164
• 摩尔折射率: 123.3424 cm^3
• 极化性: 48.119312 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: 3.63
• LOG S: -5.47
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5