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

• ChemBase编号: 730378
• 分子式: C21H24F2N2O5S2
• 平均质量: 486.5524664
• 单一同位素质量: 486.10947032
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(C(=O)Cc1cc(c(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)Cc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C21H24F2N2O5S2/c1-4-25(5-2)32(28,29)21-19(20(27)30-3)14-8-9-24(12-17(14)31-21)18(26)11-13-6-7-15(22)16(23)10-13/h6-7,10H,4-5,8-9,11-12H2,1-3H3
• InChIKey: OCOVYKOLNSLJBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1505222
• LogD (pH = 7.4): 3.1505222
• Log P: 3.1505222
• 摩尔折射率: 116.8598 cm^3
• 极化性: 44.94973 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 2.59
• LOG S: -4.21
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 4