[2-Methyl-1-(4-methylsulfonylphenyl)-1-oxopropan-2-yl] 2-propan-2-yloxyacetate | 190966-51-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [2-Methyl-1-(4-methylsulfonylphenyl)-1-oxopropan-2-yl] 2-propan-2-yloxyacetate
• CAS: 190966-51-9
• 化学式: C₁₆H₂₂O₆S
• 分子量: 342.413
• InChiKey: YFWIXAIPEQYEJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  23
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  95.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [2-Methyl-1-(4-methylsulfonylphenyl)-1-oxopropan-2-yl] 2-propan-2-yloxyacetate 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙腈 为溶剂， 生成 5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-(2-propoxy)-5H-furan-2-one
  参考文献：
  名称：

  SAR in the alkoxy lactone series: the discovery of DFP, a potent and orally active COX-2 inhibitor

  摘要：

  Extensive SAR has been established in the alkoxy lactone series and this has lead to the discovery of DFP (5,5-dimethyl-3-(2-propoxy)-4-methanesulfonylphenyl)-2-(5H)-furanone), a potent COX-2 inhibitor exhibiting in vivo efficacy in all models studied. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00365-0
• 作为产物：
  描述：

  2-hydroxy-2-methyl-1-(4-(methylthio)phenyl)-propan-1-one 在 4-二甲氨基吡啶 、 Oxone 作用下， 以 二氯甲烷 为溶剂， 生成 [2-Methyl-1-(4-methylsulfonylphenyl)-1-oxopropan-2-yl] 2-propan-2-yloxyacetate
  参考文献：
  名称：

  SAR in the alkoxy lactone series: the discovery of DFP, a potent and orally active COX-2 inhibitor

  摘要：

  Extensive SAR has been established in the alkoxy lactone series and this has lead to the discovery of DFP (5,5-dimethyl-3-(2-propoxy)-4-methanesulfonylphenyl)-2-(5H)-furanone), a potent COX-2 inhibitor exhibiting in vivo efficacy in all models studied. (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00365-0