5-Ethyl-3-isopropoxy-5-methyl-4-(4-methylsulfanyl-phenyl)-5H-furan-2-one | 853658-44-3

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 5-Ethyl-3-isopropoxy-5-methyl-4-(4-methylsulfanyl-phenyl)-5H-furan-2-one
• 英文别名: 5-ethyl-5-methyl-4-(4-methylsulfanylphenyl)-3-propan-2-yloxyfuran-2-one
• CAS: 853658-44-3
• 化学式: C₁₇H₂₂O₃S
• 分子量: 306.426
• InChiKey: XEUXGROKBDGSHL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  60.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-Ethyl-3-isopropoxy-5-methyl-4-(4-methylsulfanyl-phenyl)-5H-furan-2-one 在 lithium aluminium tetrahydride 、 二异丁基氢化铝 作用下， 以 四氢呋喃 为溶剂， 生成 (E)-2-Isopropoxy-4-methyl-3-(4-methylsulfanyl-phenyl)-hex-2-ene-1,4-diol
  参考文献：
  名称：

  Novel approach to pro-drugs of lactones: water soluble imidate and ortho-ester derivatives of a furanone-based COX-2 selective inhibitor

  摘要：

  Interest in water soluble COX-2 inhibitors that can be administered intravenously led to the development of novel pro-drugs of a furanone based COX-2 inhibitor 2. Transforming the lactone moiety of the furanone to an imidate or an ortho-ester with a hydrophilic, endogenous appendage resulted in water soluble pro-drugs that converted to the parent drug in vivo. © 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.009
• 作为产物：
  描述：

  Isopropoxy-acetic acid 1-methyl-1-(4-methylsulfanyl-benzoyl)-propyl ester 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 甲苯 为溶剂， 反应 24.0h， 生成 5-Ethyl-3-isopropoxy-5-methyl-4-(4-methylsulfanyl-phenyl)-5H-furan-2-one
  参考文献：
  名称：

  Novel approach to pro-drugs of lactones: water soluble imidate and ortho-ester derivatives of a furanone-based COX-2 selective inhibitor

  摘要：

  Interest in water soluble COX-2 inhibitors that can be administered intravenously led to the development of novel pro-drugs of a furanone based COX-2 inhibitor 2. Transforming the lactone moiety of the furanone to an imidate or an ortho-ester with a hydrophilic, endogenous appendage resulted in water soluble pro-drugs that converted to the parent drug in vivo. © 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.009