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

• ChemBase编号: 691292
• 分子式: C23H31N3O5S2
• 平均质量: 493.63934
• 单一同位素质量: 493.17051311
• SMILES: c1(c(c2c(s1)CN(CC2)Cc1ccc(NC(=O)C)cc1)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC(C)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H31N3O5S2/c1-15(2)9-11-24-33(29,30)23-21(22(28)31-4)19-10-12-26(14-20(19)32-23)13-17-5-7-18(8-6-17)25-16(3)27/h5-8,15,24H,9-14H2,1-4H3,(H,25,27)
• InChIKey: PDVCKNUUILODAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(4-acetamidophenyl)methyl]-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(4-acetamidophenyl)methyl]-2-[(3-methylbutyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[4-(acetylamino)benzyl]-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: 7.7179093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9613304
• LogD (pH = 7.4): 3.2794883
• Log P: 3.34507
• 摩尔折射率: 130.9378 cm^3
• 极化性: 50.537308 Å^3
• 极化表面积: 104.81 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: 2
• Log P: 3.69
• LOG S: -4.9
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7