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

• ChemBase编号: 732519
• 分子式: C21H25ClN2O5S2
• 平均质量: 485.0166
• 单一同位素质量: 484.08934159
• SMILES: c1(S(=O)(=O)Nc2ccc(Cl)cc2)c(c2c(s1)CN(C(=O)CC(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)Cl)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H25ClN2O5S2/c1-21(2,3)11-17(25)24-10-9-15-16(12-24)30-20(18(15)19(26)29-4)31(27,28)23-14-7-5-13(22)6-8-14/h5-8,23H,9-12H2,1-4H3
• InChIKey: YUWQNQMUHAGHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.684064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9002473
• LogD (pH = 7.4): 3.2041297
• Log P: 4.0876603
• 摩尔折射率: 120.1452 cm^3
• 极化性: 47.34377 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.48
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5