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

• ChemBase编号: 660006
• 分子式: C21H24F2N2O5S2
• 平均质量: 486.5524664
• 单一同位素质量: 486.10947032
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)F)F)c(c2c(s1)CN(C(=O)CC(C)(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)F)C(=O)CC(C)(C)C
• InChI: InChI=1S/C21H24F2N2O5S2/c1-21(2,3)10-17(26)25-8-7-13-16(11-25)31-20(18(13)19(27)30-4)32(28,29)24-12-5-6-14(22)15(23)9-12/h5-6,9,24H,7-8,10-11H2,1-4H3
• InChIKey: SZGZQLITYSSIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-(3,3-dimethylbutanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,4-difluorophenyl)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: 5.650979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5705965
• LogD (pH = 7.4): 2.8814685
• Log P: 3.7690196
• 摩尔折射率: 115.7732 cm^3
• 极化性: 44.946125 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: 3.44
• LOG S: -5.4
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5