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

• ChemBase编号: 745452
• 分子式: C22H19F3N2O4S2
• 平均质量: 496.5224696
• 单一同位素质量: 496.07383376
• SMILES: c1(S(=O)(=O)Nc2ccc(F)cc2)c(c2c(s1)CN(Cc1cc(c(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(cc1)F)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H19F3N2O4S2/c1-31-21(28)20-16-8-9-27(11-13-2-7-17(24)18(25)10-13)12-19(16)32-22(20)33(29,30)26-15-5-3-14(23)4-6-15/h2-7,10,26H,8-9,11-12H2,1H3
• InChIKey: GPNQQVVMOIRMSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.8638296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.34609
• LogD (pH = 7.4): 3.7973764
• Log P: 4.258448
• 摩尔折射率: 118.0794 cm^3
• 极化性: 45.223022 Å^3
• 极化表面积: 75.71 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: 4.72
• LOG S: -4.67
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5