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

• ChemBase编号: 561881
• 分子式: C23H22F2N2O4S2
• 平均质量: 492.5585864
• 单一同位素质量: 492.09890563
• SMILES: c1(c(c2c(s1)CN(Cc1c(ccc(c1)F)F)CC2)C(=O)OC)S(=O)(=O)NCc1ccccc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccccc1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C23H22F2N2O4S2/c1-31-22(28)21-18-9-10-27(13-16-11-17(24)7-8-19(16)25)14-20(18)32-23(21)33(29,30)26-12-15-5-3-2-4-6-15/h2-8,11,26H,9-10,12-14H2,1H3
• InChIKey: UQJCUJDTMITLSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.698224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.500327
• LogD (pH = 7.4): 4.4464817
• Log P: 4.600942
• 摩尔折射率: 122.698 cm^3
• 极化性: 47.27826 Å^3
• 极化表面积: 75.71 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: 6
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.85
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6