ethyl 2-{4-[(1,3-benzothiazol-2-yloxy)methyl]phenoxy}-2-methylpropanoate | 1415608-96-6

• 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: ethyl 2-{4-[(1,3-benzothiazol-2-yloxy)methyl]phenoxy}-2-methylpropanoate
• 英文别名: Ethyl 2-[4-(1,3-benzothiazol-2-yloxymethyl)phenoxy]-2-methylpropanoate；ethyl 2-[4-(1,3-benzothiazol-2-yloxymethyl)phenoxy]-2-methylpropanoate
• CAS: 1415608-96-6
• 化学式: C₂₀H₂₁NO₄S
• 分子量: 371.457
• InChiKey: ZNIPWGHDLCAPPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  26
• 可旋转键数：
  8
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  85.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl 2-{4-[(1,3-benzothiazol-2-yloxy)methyl]phenoxy}-2-methylpropanoate 在 sodium hydroxide 、 盐酸 作用下， 以 乙醇 、 水 为溶剂， 以63%的产率得到2-[4-(1,3-Benzothiazol-2-yloxymethyl)phenoxy]-2-methylpropanoic acid
  参考文献：
  名称：

  Synthesis and structure–activity relationships of fibrate-based analogues inside PPARs

  摘要：

  In an effort to develop safe and efficacious compounds for the treatment of metabolic disorders, new compounds based on a combination of clofibric acid, the active metabolite of clofibrate, and lipophilic groups derived from natural products chalcone and stilbene were synthesised. Some of them were found to be active at micromolar concentrations only on PPAR alpha or PPAR gamma, while others were identified as dual agonists PPAR alpha/gamma. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.111
• 作为产物：
  描述：

  2-溴-2-甲基丙酸乙酯 在 偶氮二甲酸二异丙酯 、 potassium carbonate 、 三苯基膦 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 生成 ethyl 2-{4-[(1,3-benzothiazol-2-yloxy)methyl]phenoxy}-2-methylpropanoate
  参考文献：
  名称：

  Synthesis and structure–activity relationships of fibrate-based analogues inside PPARs

  摘要：

  In an effort to develop safe and efficacious compounds for the treatment of metabolic disorders, new compounds based on a combination of clofibric acid, the active metabolite of clofibrate, and lipophilic groups derived from natural products chalcone and stilbene were synthesised. Some of them were found to be active at micromolar concentrations only on PPAR alpha or PPAR gamma, while others were identified as dual agonists PPAR alpha/gamma. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.111

文献信息

• Synthesis and structure–activity relationships of fibrate-based analogues inside PPARs
  作者：Letizia Giampietro、Alessandra D’Angelo、Antonella Giancristofaro、Alessandra Ammazzalorso、Barbara De Filippis、Marialuigia Fantacuzzi、Pasquale Linciano、Cristina Maccallini、Rosa Amoroso

  DOI：10.1016/j.bmcl.2012.09.111

  日期：2012.12

  In an effort to develop safe and efficacious compounds for the treatment of metabolic disorders, new compounds based on a combination of clofibric acid, the active metabolite of clofibrate, and lipophilic groups derived from natural products chalcone and stilbene were synthesised. Some of them were found to be active at micromolar concentrations only on PPAR alpha or PPAR gamma, while others were identified as dual agonists PPAR alpha/gamma. (C) 2012 Elsevier Ltd. All rights reserved.