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

• ChemBase编号: 384071
• 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)CCC1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)C(=O)CCC1CCCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-31-23(28)22-19-14-15-26(21(27)13-12-17-8-4-2-5-9-17)16-20(19)32-24(22)33(29,30)25-18-10-6-3-7-11-18/h3,6-7,10-11,17,25H,2,4-5,8-9,12-16H2,1H3
• InChIKey: LLMOGUHANBLMCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-cyclohexylpropanoyl)-2-(phenylsulfamoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(3-cyclohexylpropanoyl)-2-(phenylsulfamoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(anilinosulfonyl)-6-(3-cyclohexylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 5.6928596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3135576
• LogD (pH = 7.4): 3.6156995
• Log P: 4.4981174
• 摩尔折射率: 127.4671 cm^3
• 极化性: 50.21359 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.39
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6