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

• ChemBase编号: 579673
• 分子式: C23H24N2O5S2
• 平均质量: 472.57706
• 单一同位素质量: 472.11266388
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(Cc1c(O)cccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)C)Cc1ccccc1O
• InChI: InChI=1S/C23H24N2O5S2/c1-15-7-9-17(10-8-15)24-32(28,29)23-21(22(27)30-2)18-11-12-25(14-20(18)31-23)13-16-5-3-4-6-19(16)26/h3-10,24,26H,11-14H2,1-2H3
• InChIKey: YXEAJSTYDRVLDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.4606423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.303649
• LogD (pH = 7.4): 3.5032551
• Log P: 3.471836
• 摩尔折射率: 124.4523 cm^3
• 极化性: 48.385937 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.17
• LOG S: -3.97
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 5