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

• ChemBase编号: 484144
• 分子式: C24H30N2O5S2
• 平均质量: 490.6354
• 单一同位素质量: 490.15961407
• SMILES: c1(S(=O)(=O)Nc2cc(cc(c2)C)C)c(c2c(s1)CN(C(=O)C1CCCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1cc(C)cc(c1)C)C(=O)C1CCCCC1
• InChI: InChI=1S/C24H30N2O5S2/c1-15-11-16(2)13-18(12-15)25-33(29,30)24-21(23(28)31-3)19-9-10-26(14-20(19)32-24)22(27)17-7-5-4-6-8-17/h11-13,17,25H,4-10,14H2,1-3H3
• InChIKey: XWUPSZJUOQRSFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.6940384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7076097
• LogD (pH = 7.4): 4.009523
• Log P: 4.89179
• 摩尔折射率: 128.3734 cm^3
• 极化性: 50.064194 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: 4.37
• LOG S: -5.18
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4