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

• ChemBase编号: 432348
• 分子式: C23H24N2O5S2
• 平均质量: 472.57706
• 单一同位素质量: 472.11266388
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(cc1)O)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H24N2O5S2/c1-30-22(27)21-19-11-12-25(14-17-7-9-18(26)10-8-17)15-20(19)31-23(21)32(28,29)24-13-16-5-3-2-4-6-16/h2-10,24,26H,11-15H2,1H3
• InChIKey: IUAJHPAJKJJUTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.696001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.575514
• LogD (pH = 7.4): 3.8458192
• Log P: 3.9175477
• 摩尔折射率: 124.2461 cm^3
• 极化性: 48.464622 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.38
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 6