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

• ChemBase编号: 753360
• 分子式: C20H24F2N2O4S2
• 平均质量: 458.5423664
• 单一同位素质量: 458.1145557
• SMILES: c1(S(=O)(=O)N(CC)CC)c(c2c(s1)CN(Cc1c(cc(cc1)F)F)CC2)C(=O)OC
• Canonical SMILES: CCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1ccc(cc1F)F)CC
• InChI: InChI=1S/C20H24F2N2O4S2/c1-4-24(5-2)30(26,27)20-18(19(25)28-3)15-8-9-23(12-17(15)29-20)11-13-6-7-14(21)10-16(13)22/h6-7,10H,4-5,8-9,11-12H2,1-3H3
• InChIKey: XQUPDGHRNWIPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(diethylsulfamoyl)-6-[(2,4-difluorophenyl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(diethylsulfamoyl)-6-[(2,4-difluorophenyl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(diethylamino)sulfonyl]-6-(2,4-difluorobenzyl)-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): 3.7125287
• LogD (pH = 7.4): 3.8123283
• Log P: 3.8137612
• 摩尔折射率: 112.4793 cm^3
• 极化性: 43.268295 Å^3
• 极化表面积: 66.92 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: 3.89
• LOG S: -2.58
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4