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

• ChemBase编号: 638347
• 分子式: C21H25FN2O5S2
• 平均质量: 468.5620032
• 单一同位素质量: 468.11889213
• SMILES: c1(c(c2c(s1)CN(C(=O)C(C)(C)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H25FN2O5S2/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: FRFLHKAGVDNXQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(2,2-dimethylpropanoyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,2-dimethylpropanoyl)-2-{[(4-fluorophenyl)methyl]sulfamoyl}-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2,2-dimethylpropanoyl)-2-{[(4-fluorobenzyl)amino]sulfonyl}-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): 3.7575016
• LogD (pH = 7.4): 3.5942447
• Log P: 3.760198
• 摩尔折射率: 115.8426 cm^3
• 极化性: 45.176907 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: 2.83
• LOG S: -4.5
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5