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

• ChemBase编号: 431819
• 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)CCC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)F)C(=O)CCC(C)C
• InChI: InChI=1S/C21H24F2N2O5S2/c1-12(2)4-7-18(26)25-9-8-14-17(11-25)31-21(19(14)20(27)30-3)32(28,29)24-13-5-6-15(22)16(23)10-13/h5-6,10,12,24H,4,7-9,11H2,1-3H3
• InChIKey: KMAQVWFXQUZFEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3,4-difluorophenyl)sulfamoyl]-6-(4-methylpentanoyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3,4-difluorophenyl)amino]sulfonyl}-6-(4-methylpentanoyl)-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): 3.7151182
• LogD (pH = 7.4): 3.0259902
• Log P: 3.913541
• 摩尔折射率: 115.8991 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.06
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 5