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

• ChemBase编号: 722649
• 分子式: C22H20F2N2O4S2
• 平均质量: 478.5320064
• 单一同位素质量: 478.08325557
• SMILES: c1(S(=O)(=O)Nc2ccccc2)c(c2c(s1)CN(Cc1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H20F2N2O4S2/c1-30-21(27)20-17-9-10-26(12-14-7-8-15(23)11-18(14)24)13-19(17)31-22(20)32(28,29)25-16-5-3-2-4-6-16/h2-8,11,25H,9-10,12-13H2,1H3
• InChIKey: OCUYZQXGVWXOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.234897
• LogD (pH = 7.4): 3.651261
• Log P: 4.1900287
• 摩尔折射率: 117.863 cm^3
• 极化性: 45.449116 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
• Acid pKa: 5.802786
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 4.63
• LOG S: -4.17
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5