dimethyl 4-[2-(6-hexanoyl-2(3H)-benzothiazolon-3-yl)ethoxy]benzylidenemalonate | 913969-64-9

• 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: dimethyl 4-[2-(6-hexanoyl-2(3H)-benzothiazolon-3-yl)ethoxy]benzylidenemalonate
• CAS: 913969-64-9
• 化学式: C₂₇H₂₉NO₇S
• 分子量: 511.596
• InChiKey: NMFQJOBLIZLQJC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.63
• 重原子数：
  36.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  100.9
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  dimethyl 4-[2-(6-hexanoyl-2(3H)-benzothiazolon-3-yl)ethoxy]benzylidenemalonate 在 palladium on activated charcoal 三乙基硅烷 、 氢气 、 三氟乙酸 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 为溶剂， 生成 2-{4-[2-(6-Hexyl-2-oxo-benzothiazol-3-yl)-ethoxy]-benzyl}-malonic acid dimethyl ester
  参考文献：
  名称：

  Novel 1,3-dicarbonyl compounds having 2(3H)-benzazolonic heterocycles as PPARγ agonists

  摘要：

  A series of 1,3-dicarbonyl compounds having 2(3H)-benzazolonic heterocycles has been synthesized and tested for PPAR gamma agonist activity. SAR were developed and revealed that 6-acyl-2(3H)-benzothiazolone derivatives with 1,3-dicarbonyl group were the most potent. IP administration of compound 22 exhibited comparable levels of glucose and triglyceride correction to PO administration of rosiglitazone in the oblob mouse studies. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.07.029
• 作为产物：
  描述：

  4-羟苄基丙二酸二甲酯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 生成 dimethyl 4-[2-(6-hexanoyl-2(3H)-benzothiazolon-3-yl)ethoxy]benzylidenemalonate
  参考文献：
  名称：

  Novel 1,3-dicarbonyl compounds having 2(3H)-benzazolonic heterocycles as PPARγ agonists

  摘要：

  A series of 1,3-dicarbonyl compounds having 2(3H)-benzazolonic heterocycles has been synthesized and tested for PPAR gamma agonist activity. SAR were developed and revealed that 6-acyl-2(3H)-benzothiazolone derivatives with 1,3-dicarbonyl group were the most potent. IP administration of compound 22 exhibited comparable levels of glucose and triglyceride correction to PO administration of rosiglitazone in the oblob mouse studies. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.07.029