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

• ChemBase编号: 818526
• 分子式: C20H32N2O5S2
• 平均质量: 444.60848
• 单一同位素质量: 444.17526413
• SMILES: c1(c(c2c(s1)CN(CC2)CCC(O)C)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)CCC(O)C
• InChI: InChI=1S/C20H32N2O5S2/c1-14(23)8-10-22-11-9-16-17(13-22)28-20(18(16)19(24)27-2)29(25,26)21-12-15-6-4-3-5-7-15/h14-15,21,23H,3-13H2,1-2H3
• InChIKey: FICDUPPZERBUSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.735597
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9540733
• LogD (pH = 7.4): 2.5834153
• Log P: 2.6237626
• 摩尔折射率: 114.3615 cm^3
• 极化性: 45.187958 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.88
• LOG S: -3.85
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7