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

• ChemBase编号: 527594
• 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(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1C)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H26N2O5S2/c1-13-8-6-7-9-15(13)22-30(26,27)19-17(18(24)28-5)14-10-11-23(12-16(14)29-19)20(25)21(2,3)4/h6-9,22H,10-12H2,1-5H3
• InChIKey: VYBAWFGJMSIVAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.7077346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.884597
• LogD (pH = 7.4): 3.1839101
• Log P: 4.064403
• 摩尔折射率: 115.8324 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.83
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 4