7-chloro-4-((4-methylpiperazin-1-yl)methyl)-3,4-dihydro-benzo[b]oxepin-5(2H)-one | 1279116-30-1

• 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: 7-chloro-4-((4-methylpiperazin-1-yl)methyl)-3,4-dihydro-benzo[b]oxepin-5(2H)-one
• 英文别名: 7-Chloro-4-((4-methylpiperazin-1-yl)methyl)-3,4-dihydrobenzo[b]oxepin-5(2h)-one；7-chloro-4-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1-benzoxepin-5-one
• CAS: 1279116-30-1
• 化学式: C₁₆H₂₁ClN₂O₂
• 分子量: 308.808
• InChiKey: XQFJTDZAUOPVDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-(P-氯苯氧基)丁酸 在 四磷十氧化物 作用下， 以 水 、 甲苯 为溶剂， 反应 8.0h， 生成 7-chloro-4-((4-methylpiperazin-1-yl)methyl)-3,4-dihydro-benzo[b]oxepin-5(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

文献信息

• Benzoxepin derivatives: design, synthesis, and pharmacological evaluation with sedative–hypnotic effect
  作者：Nagwa M. Abdel Gawad、Ghaneya S. Hassan、Hanan H. Georgey、Hesham Y. El-Zorba

  DOI：10.1007/s00044-011-9579-3

  日期：2012.6

  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.