1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(5-fluoro-2-nitrophenyl)ethanone | 865787-05-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(5-fluoro-2-nitrophenyl)ethanone
• CAS: 865787-05-9
• 化学式: C₁₉H₁₇FN₄O₄
• 分子量: 384.367
• InChiKey: LUKXGWKVYJIFGM-UHFFFAOYSA-N

物化性质

• 沸点：
  615.6±55.0 °C(Predicted)
• 密度：
  1.418±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.77
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  92.72
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(5-fluoro-2-nitrophenyl)ethanone 在 镍 三氯化铝 、 dimethyl sulfide borane 、 硼烷 、 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 氯苯 、 甲苯 为溶剂， 生成 1-{8-[2-(4-Benzo[d]isoxazol-3-yl-piperazin-1-yl)-ethyl]-6-fluoro-4,4-dimethyl-3,4-dihydro-2h-quinolin-1-yl}-ethanone
  参考文献：
  名称：

  8-Substituted 3,4-dihydroquinolinones as a novel scaffold for atypical antipsychotic activity

  摘要：

  Several new, potent dopamine subtype 2 (DA D-2) active compounds with serotonin subtype 2A (5-HT2A) pharmacology are presented. 8-Substituted 3,4-dihydroquinolinones, tetrahydroquinolines, and N-acyl tetrahydroquinolines were evaluated in primary assays. Subtle changes on this novel scaffold translated to large changes in potency and selectivity in vitro. These compounds show promise as novel atypical antipsychotics for the treatment of schizophrenia. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.097
• 作为产物：
  描述：

  3-氟苯乙酸 在 硝酸铵 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 三乙胺 、 三氟乙酸酐 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 生成 1-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]-2-(5-fluoro-2-nitrophenyl)ethanone
  参考文献：
  名称：

  8-Substituted 3,4-dihydroquinolinones as a novel scaffold for atypical antipsychotic activity

  摘要：

  Several new, potent dopamine subtype 2 (DA D-2) active compounds with serotonin subtype 2A (5-HT2A) pharmacology are presented. 8-Substituted 3,4-dihydroquinolinones, tetrahydroquinolines, and N-acyl tetrahydroquinolines were evaluated in primary assays. Subtle changes on this novel scaffold translated to large changes in potency and selectivity in vitro. These compounds show promise as novel atypical antipsychotics for the treatment of schizophrenia. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.06.097