N-{1-[3-(1-ethylpropoxy)phenyl]-2-hydroxyethyl}octanamide | 532986-66-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-{1-[3-(1-ethylpropoxy)phenyl]-2-hydroxyethyl}octanamide
• 英文别名: N-[2-hydroxy-1-(3-pentan-3-yloxyphenyl)ethyl]octanamide
• CAS: 532986-66-6
• 化学式: C₂₁H₃₅NO₃
• 分子量: 349.514
• InChiKey: RWARYNIMEQEYKS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.76
• 重原子数：
  25.0
• 可旋转键数：
  13.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  58.56
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  N-{1-[3-(1-ethylpropoxy)phenyl]-2-hydroxyethyl}octanamide 在 palladium on activated charcoal 正丁基锂 、 氢气 作用下， 以 四氢呋喃 、 甲醇 、 正己烷 为溶剂， 反应 3.0h， 生成 2-[3-(1-ethylpropyloxy)phenyl]-2-(octanoylamino)ethyl dihydrogen phosphate
  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：

  methyl amino(3-hydroxyphenyl)acetate 在 锂硼氢 、 碳酸氢钠 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 为溶剂， 反应 42.5h， 生成 N-{1-[3-(1-ethylpropoxy)phenyl]-2-hydroxyethyl}octanamide
  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