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

• ChemBase编号: 323306
• 分子式: C21H26N2O5S2
• 平均质量: 450.57154
• 单一同位素质量: 450.12831394
• SMILES: c1(S(=O)(=O)Nc2c(C)cccc2)c(c2c(s1)CN(C(=O)C(CC)C)CC2)C(=O)OC
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C21H26N2O5S2/c1-5-13(2)19(24)23-11-10-15-17(12-23)29-21(18(15)20(25)28-4)30(26,27)22-16-9-7-6-8-14(16)3/h6-9,13,22H,5,10-12H2,1-4H3
• InChIKey: NAACHMRDLLGNMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7731516
• LogD (pH = 7.4): 3.0724645
• Log P: 3.9529572
• 摩尔折射率: 115.9324 cm^3
• 极化性: 45.35815 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 5.7077346

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.02
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4