(4-{5-tert-Butyl-4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-isoxazol-3-yl}-3-chloro-phenyl)-acetic acid methyl ester | 919284-02-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (4-{5-tert-Butyl-4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-isoxazol-3-yl}-3-chloro-phenyl)-acetic acid methyl ester
• CAS: 919284-02-9
• 化学式: C₂₅H₂₅Cl₃N₂O₅
• 分子量: 539.843
• InChiKey: UTTSTWXATVNFDV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.12
• 重原子数：
  35.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  90.66
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (4-{5-tert-Butyl-4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-isoxazol-3-yl}-3-chloro-phenyl)-acetic acid methyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以95%的产率得到(4-{5-tert-Butyl-4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-isoxazol-3-yl}-3-chloro-phenyl)-acetic acid
  参考文献：
  名称：

  3,4,5-Trisubstituted isoxazoles as novel PPARδ agonists: Part 1

  摘要：

  We report the identification of a novel series of trisubstituted isoxazoles as PPAR activators from a high-throughput screen. A series of structural optimizations led to improved efficacy and excellent functional receptor selectivity for PPAR delta. The isoxazoles represent a series of agonists which display a scaffold that lies outside the typical PPAR agonist motif. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.055
• 作为产物：
  描述：

  Methyl 2-[3-chloro-4-(hydroxyiminomethyl)phenyl]acetate 在 盐酸 、 N-氯代丁二酰亚胺 、 双(三甲基硅烷基)氨基钾 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.5h， 生成 (4-{5-tert-Butyl-4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-isoxazol-3-yl}-3-chloro-phenyl)-acetic acid methyl ester
  参考文献：
  名称：

  3,4,5-Trisubstituted isoxazoles as novel PPARδ agonists: Part 1

  摘要：

  We report the identification of a novel series of trisubstituted isoxazoles as PPAR activators from a high-throughput screen. A series of structural optimizations led to improved efficacy and excellent functional receptor selectivity for PPAR delta. The isoxazoles represent a series of agonists which display a scaffold that lies outside the typical PPAR agonist motif. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.05.055