2-(3-hydroxyphenyl)-2-(octanoylamino)ethanol | 532987-15-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 2-(3-hydroxyphenyl)-2-(octanoylamino)ethanol
• 英文别名: N-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]octanamide
• CAS: 532987-15-8
• 化学式: C₁₆H₂₅NO₃
• 分子量: 279.379
• InChiKey: PBDCOBOUGXZQRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  20.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  69.56
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(3-hydroxyphenyl)-2-(octanoylamino)ethanol 在 四氮唑 、 potassium carbonate 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 51.0h， 生成 dibenzyl 2-(3-ethoxycarbonylmethyloxyphenyl)-2-(octanoylamino)ethyl phosphite
  参考文献：
  名称：

  Highly potent inhibitors of TNF-α production. Part I

  摘要：

  Discovery of new chemical leads of inhibitors for TNF-alpha production starting from the chemical modification of I is reported. Further biological studies of 1 to disclose the site of its action strongly suggested that 1 inhibits LPS-induced TNF-alpha expression in the liver and spleen of mice. Structure-activity relationships (SARs) are also discussed and full details including the chemistry are reported. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00381-4
• 作为产物：
  描述：

  N-{1-[3-(3-benzyloxy)phenyl]-2-hydroxyethyl}octanamide 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 反应 2.0h， 生成 2-(3-hydroxyphenyl)-2-(octanoylamino)ethanol
  参考文献：
  名称：

  Highly potent inhibitors of TNF-α production. Part I

  摘要：

  Discovery of new chemical leads of inhibitors for TNF-alpha production starting from the chemical modification of I is reported. Further biological studies of 1 to disclose the site of its action strongly suggested that 1 inhibits LPS-induced TNF-alpha expression in the liver and spleen of mice. Structure-activity relationships (SARs) are also discussed and full details including the chemistry are reported. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(02)00381-4