methyl 6-[2-(2-methoxyphenyl)acetyl]-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 628332
• 分子式: C23H30N2O6S2
• 平均质量: 494.6241
• 单一同位素质量: 494.15452869
• SMILES: c1(c(c2c(s1)CN(C(=O)Cc1c(OC)cccc1)CC2)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC(C)C)C(=O)Cc1ccccc1OC
• InChI: InChI=1S/C23H30N2O6S2/c1-15(2)9-11-24-33(28,29)23-21(22(27)31-4)17-10-12-25(14-19(17)32-23)20(26)13-16-7-5-6-8-18(16)30-3/h5-8,15,24H,9-14H2,1-4H3
• InChIKey: QJGBSIPYXIXXDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6670194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3784637
• LogD (pH = 7.4): 3.219334
• Log P: 3.3810732
• 摩尔折射率: 126.9185 cm^3
• 极化性: 49.811222 Å^3
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.36
• LOG S: -5.29
• 极化表面积: 102.01 Å^2
• 可自由旋转的化学键: 6