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

• ChemBase编号: 661947
• 分子式: C23H31N3O5S2
• 平均质量: 493.63934
• 单一同位素质量: 493.17051311
• SMILES: c1(S(=O)(=O)N(CCCC)C)c(c2c(s1)CN(CC2)Cc1ccc(NC(=O)C)cc1)C(=O)OC
• Canonical SMILES: CCCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C23H31N3O5S2/c1-5-6-12-25(3)33(29,30)23-21(22(28)31-4)19-11-13-26(15-20(19)32-23)14-17-7-9-18(10-8-17)24-16(2)27/h7-10H,5-6,11-15H2,1-4H3,(H,24,27)
• InChIKey: IIZHZYCFWLRLDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9027157
• LogD (pH = 7.4): 3.3656726
• Log P: 3.3763509
• 摩尔折射率: 131.2859 cm^3
• 极化性: 50.53729 Å^3
• 极化表面积: 96.02 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: 3.15
• LOG S: -4.37
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6