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

• ChemBase编号: 758222
• 分子式: C23H28N2O5S2
• 平均质量: 476.60882
• 单一同位素质量: 476.14396401
• SMILES: c1(S(=O)(=O)NC2CCCCC2)c(c2c(s1)CN(C(=O)c1ccc(cc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NC1CCCCC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N2O5S2/c1-15-8-10-16(11-9-15)21(26)25-13-12-18-19(14-25)31-23(20(18)22(27)30-2)32(28,29)24-17-6-4-3-5-7-17/h8-11,17,24H,3-7,12-14H2,1-2H3
• InChIKey: LFMDPSMUUFFAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclohexylsulfamoyl)-6-(4-methylbenzoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylsulfamoyl)-6-(4-methylbenzoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclohexylamino)sulfonyl]-6-(4-methylbenzoyl)-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): 4.2576823
• LogD (pH = 7.4): 4.095636
• Log P: 4.260353
• 摩尔折射率: 124.0371 cm^3
• 极化性: 48.10145 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: 4.65
• LOG S: -5.56
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4