2-(7-chloro-2,3,4,5-tetrahydro-5-oxobenzo[b]oxepin-4-yl)acetonitrile | 1279116-39-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: 2-(7-chloro-2,3,4,5-tetrahydro-5-oxobenzo[b]oxepin-4-yl)acetonitrile
• CAS: 1279116-39-0
• 化学式: C₁₂H₁₀ClNO₂
• 分子量: 235.67
• InChiKey: BHGMVTQBOYFPNN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.84
• 重原子数：
  16.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  50.09
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(7-chloro-2,3,4,5-tetrahydro-5-oxobenzo[b]oxepin-4-yl)acetonitrile 在 盐酸 、 sodium acetate 、 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 反应 22.0h， 生成 2-(4-methoxyphenyl)-4,4',5,6-tetrahydro-1'-chlorobenzo[4',3':2,3]oxepino[4,5-c]pyridazin-3(2H)one
  参考文献：
  名称：

  Benzoxepin derivatives: design, synthesis, and pharmacological evaluation with sedative–hypnotic effect

  摘要：

  A series of novel benzoxepin-derived compounds were synthesized and evaluated for their sedative-hypnotic effect using Phenobarbital-induced sleep test in mice. Compound 6 in which the Phenobarbital moiety was incorporated into the benzoxepin nucleus was the most active one. Molecular modeling, including fitting to a 3D-pharmacophore model using Discovery Studio 2.1 programs into optimized benzodiazepine receptor (hypothesis) showed high fit values. The experimental studies for the in vivo sedative-hypnotic effect of compounds 2-6 and 11a-c were consistent with the molecular modeling.A series of novel benzoxepin-derived compounds were synthesized and evaluated for their sedative-hypnotic effect using Phenobarbital-induced sleep test in mice. Compound 6 in which the Phenobarbital moiety was incorporated into the benzoxepin nucleus was the most active one.

  DOI：

  10.1007/s00044-011-9579-3
• 作为产物：
  描述：

  7-氯-3,4-二氢-2H-苯并[b]氧杂环庚三烯-5-酮 以 甲醇 、 水 、 丙酮 为溶剂， 反应 4.0h， 生成 2-(7-chloro-2,3,4,5-tetrahydro-5-oxobenzo[b]oxepin-4-yl)acetonitrile
  参考文献：
  名称：

  Benzoxepin derivatives: design, synthesis, and pharmacological evaluation with sedative–hypnotic effect

  摘要：

  A series of novel benzoxepin-derived compounds were synthesized and evaluated for their sedative-hypnotic effect using Phenobarbital-induced sleep test in mice. Compound 6 in which the Phenobarbital moiety was incorporated into the benzoxepin nucleus was the most active one. Molecular modeling, including fitting to a 3D-pharmacophore model using Discovery Studio 2.1 programs into optimized benzodiazepine receptor (hypothesis) showed high fit values. The experimental studies for the in vivo sedative-hypnotic effect of compounds 2-6 and 11a-c were consistent with the molecular modeling.A series of novel benzoxepin-derived compounds were synthesized and evaluated for their sedative-hypnotic effect using Phenobarbital-induced sleep test in mice. Compound 6 in which the Phenobarbital moiety was incorporated into the benzoxepin nucleus was the most active one.

  DOI：

  10.1007/s00044-011-9579-3