3-furan-3-yl-2-(3-methoxybenzyl)-3-oxopropionic acid ethyl ester | 916793-00-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3-furan-3-yl-2-(3-methoxybenzyl)-3-oxopropionic acid ethyl ester
• 英文别名: Ethyl I+/--[(3-methoxyphenyl)methyl]-I(2)-oxo-3-furanpropanoate；ethyl 3-(furan-3-yl)-2-[(3-methoxyphenyl)methyl]-3-oxopropanoate
• CAS: 916793-00-5
• 化学式: C₁₇H₁₈O₅
• 分子量: 302.327
• InChiKey: IEWAEJDUHKJZQP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  22
• 可旋转键数：
  8
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  65.7
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-furan-3-yl-2-(3-methoxybenzyl)-3-oxopropionic acid ethyl ester 在 PPA 作用下， 反应 1.0h， 以60%的产率得到3-furan-3-yl-6-methoxy-1H-indene-2-carboxylic acid ethyl ester
  参考文献：
  名称：

  Indenone Derivatives:  A Novel Template for Peroxisome Proliferator-Activated Receptor γ (PPARγ) Agonists

  摘要：

  Agonists of peroxisome proliferator-activated receptor gamma (PPAR gamma) are of interest as a treatment for diabetes, which prompted the identification of a new class of non-TZD PPAR gamma agonist. Moreover, compound 14c has displayed the most active agonistic activity with an EC50 value of 50 nM, in addition to exhibiting a new binding mode in the X-ray cocrystal structure.

  DOI：

  10.1021/jm060389m
• 作为产物：
  描述：

  Β-氧代-3-呋喃丙酸乙酯 、 3-甲氧基氯苄 在 potassium carbonate 、 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 以90%的产率得到3-furan-3-yl-2-(3-methoxybenzyl)-3-oxopropionic acid ethyl ester
  参考文献：
  名称：

  Indenone Derivatives:  A Novel Template for Peroxisome Proliferator-Activated Receptor γ (PPARγ) Agonists

  摘要：

  Agonists of peroxisome proliferator-activated receptor gamma (PPAR gamma) are of interest as a treatment for diabetes, which prompted the identification of a new class of non-TZD PPAR gamma agonist. Moreover, compound 14c has displayed the most active agonistic activity with an EC50 value of 50 nM, in addition to exhibiting a new binding mode in the X-ray cocrystal structure.

  DOI：

  10.1021/jm060389m

文献信息

• Indenone Derivatives:  A Novel Template for Peroxisome Proliferator-Activated Receptor γ (PPARγ) Agonists
  作者：Jin Hee Ahn、Mi Sik Shin、Sun Ho Jung、Seung Kyu Kang、Kwang Rok Kim、Sang Dal Rhee、Won Hoon Jung、Sung Don Yang、Seung Jun Kim、Joo Rang Woo、Jeong Hyung Lee、Hyae Gyeong Cheon、Sung Soo Kim

  DOI：10.1021/jm060389m

  日期：2006.7.1

  Agonists of peroxisome proliferator-activated receptor gamma (PPAR gamma) are of interest as a treatment for diabetes, which prompted the identification of a new class of non-TZD PPAR gamma agonist. Moreover, compound 14c has displayed the most active agonistic activity with an EC50 value of 50 nM, in addition to exhibiting a new binding mode in the X-ray cocrystal structure.