(4-{2-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-ethoxy}-2-methyl-phenoxy)-acetic acid methyl ester | 919285-21-5

• 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-{2-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-ethoxy}-2-methyl-phenoxy)-acetic acid methyl ester
• CAS: 919285-21-5
• 化学式: C₂₃H₂₃Cl₂NO₆
• 分子量: 480.345
• InChiKey: PXBAQKMAZGJNHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.41
• 重原子数：
  32.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  80.02
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (4-{2-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-ethoxy}-2-methyl-phenoxy)-acetic acid methyl ester 在 lithium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 5.0h， 以95%的产率得到(4-{2-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-ethoxy}-2-methyl-phenoxy)-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：

  3-(2,6-二氯苯基)-5-甲基-4-异恶唑甲醇 在 氯化亚砜 、 sodium hydride 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 二氯甲烷 为溶剂， 反应 10.0h， 生成 (4-{2-[3-(2,6-Dichloro-phenyl)-5-methyl-isoxazol-4-ylmethoxy]-ethoxy}-2-methyl-phenoxy)-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