7-chloro-4-((piperidin-1-yl)methyl)-3,4-dihydro-benzo[b]oxepin-5(2H)-one | 96402-24-3

• 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-((piperidin-1-yl)methyl)-3,4-dihydro-benzo[b]oxepin-5(2H)-one
• 英文别名: 7-Chloro-4-((piperdin-1-yl)methyl)-3,4-dihydrobenzo[b]oxepin-5(2h)-one；7-chloro-4-(piperidin-1-ylmethyl)-3,4-dihydro-2H-1-benzoxepin-5-one
• CAS: 96402-24-3
• 化学式: C₁₆H₂₀ClNO₂
• 分子量: 293.793
• InChiKey: NVEFWFKDNGAUAH-UHFFFAOYSA-N

物化性质

• 沸点：
  434.3±45.0 °C(Predicted)
• 密度：
  1.200±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  20
• 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：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

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-((piperidin-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

• Khanna, J. M.; Tandon, V. K.; Kar, K., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1985, vol. 24, p. 71 - 77
  作者：Khanna, J. M.、Tandon, V. K.、Kar, K.、Sur, R. N.

  DOI：——

  日期：——
• 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.