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

• ChemBase编号: 467641
• 分子式: C20H21F3N2O5S2
• 平均质量: 490.5163496
• 单一同位素质量: 490.08439844
• SMILES: c1(S(=O)(=O)Nc2ccc(cc2)C)c(c2c(s1)CN(C(=O)CCC(F)(F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H21F3N2O5S2/c1-12-3-5-13(6-4-12)24-32(28,29)19-17(18(27)30-2)14-8-10-25(11-15(14)31-19)16(26)7-9-20(21,22)23/h3-6,24H,7-11H2,1-2H3
• InChIKey: XKDZRUTZZOKOKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.735115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.428846
• LogD (pH = 7.4): 2.7233293
• Log P: 3.6001325
• 摩尔折射率: 112.1412 cm^3
• 极化性: 42.97104 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -5.15
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5