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

• ChemBase编号: 469613
• 分子式: C21H25ClN2O5S2
• 平均质量: 485.0166
• 单一同位素质量: 484.08934159
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)Cl)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H25ClN2O5S2/c1-21(2,3)20(26)24-10-9-15-16(12-24)30-19(17(15)18(25)29-4)31(27,28)23-11-13-5-7-14(22)8-6-13/h5-8,23H,9-12H2,1-4H3
• InChIKey: JBSMQVLLDILMPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.652769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2188444
• LogD (pH = 7.4): 4.055588
• Log P: 4.221541
• 摩尔折射率: 120.431 cm^3
• 极化性: 47.353607 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.87
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5