furan-3-ylmethyl 3-phenylpropanoate | 191471-31-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: furan-3-ylmethyl 3-phenylpropanoate
• CAS: 191471-31-5
• 化学式: C₁₄H₁₄O₃
• 分子量: 230.263
• InChiKey: ZPAGCTRTRSLFLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.96
• 重原子数：
  17.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  39.44
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  furan-3-ylmethyl 3-phenylpropanoate 在 palladium on activated charcoal 氢气 作用下， 以 乙二醇二甲醚 、 乙醚 为溶剂， 生成 (3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl)methyl 3-phenylpropanoate
  参考文献：
  名称：

  Structure-based design of novel calcineurin (PP2B) inhibitors

  摘要：

  The design, synthesis, and evaluation of small molecule, in vitro, inhibitors of human calcineurin is described. These ligands were derived from the known nonspecific phosphatase inhibitor endothall, and were modified to enhance binding and selectivity toward calcineurin using protein crystal structure information. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00141-8
• 作为产物：
  描述：

  3-呋喃甲醇 、 3-苯基丙酸 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 furan-3-ylmethyl 3-phenylpropanoate
  参考文献：
  名称：

  Structure-based design of novel calcineurin (PP2B) inhibitors

  摘要：

  The design, synthesis, and evaluation of small molecule, in vitro, inhibitors of human calcineurin is described. These ligands were derived from the known nonspecific phosphatase inhibitor endothall, and were modified to enhance binding and selectivity toward calcineurin using protein crystal structure information. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00141-8