7-propan-2-yl-3H-1,3-benzoxazole-2-thione | 29078-25-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶唑类
• 英文名称: 7-propan-2-yl-3H-1,3-benzoxazole-2-thione
• CAS: 29078-25-9
• 化学式: C₁₀H₁₁NOS
• 分子量: 193.269
• InChiKey: IKMAXFRGNPXDDG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  53.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  7-propan-2-yl-3H-1,3-benzoxazole-2-thione 在 五氯化磷 作用下， 以 甲苯 为溶剂， 生成 2-(4-Methylpiperazin-1-yl)-7-propan-2-yl-1,3-benzoxazole
  参考文献：
  名称：

  Regulatory molecules for the 5-HT3 receptor ion channel gating system

  摘要：

  Substituted benzoxazole derivatives which possess a nitrogen containing heterocycle at C2 are selective partial agonists of the 5-HT3 receptor. Alteration of substituents on the benzoxazole nucleus affords both agonist-like and antagonist-like compounds, and uniquely modifies the function of the 5-HT3 receptor ion channel gating system. SAR and corroborative computational docking study for these partial agonists successfully explained structure and function of the 5-HT3 receptor. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.02.054
• 作为产物：
  描述：

  2-异丙基-6-硝基苯酚 在 palladium on activated charcoal 氢氧化钾 、 氢气 作用下， 以 乙醇 为溶剂， 生成 7-propan-2-yl-3H-1,3-benzoxazole-2-thione
  参考文献：
  名称：

  Regulatory molecules for the 5-HT3 receptor ion channel gating system

  摘要：

  Substituted benzoxazole derivatives which possess a nitrogen containing heterocycle at C2 are selective partial agonists of the 5-HT3 receptor. Alteration of substituents on the benzoxazole nucleus affords both agonist-like and antagonist-like compounds, and uniquely modifies the function of the 5-HT3 receptor ion channel gating system. SAR and corroborative computational docking study for these partial agonists successfully explained structure and function of the 5-HT3 receptor. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.02.054

文献信息

• Regulatory molecules for the 5-HT3 receptor ion channel gating system
  作者：Satoshi Yoshida、Takashi Watanabe、Yasuo Sato

  DOI：10.1016/j.bmc.2007.02.054

  日期：2007.5

  Substituted benzoxazole derivatives which possess a nitrogen containing heterocycle at C2 are selective partial agonists of the 5-HT3 receptor. Alteration of substituents on the benzoxazole nucleus affords both agonist-like and antagonist-like compounds, and uniquely modifies the function of the 5-HT3 receptor ion channel gating system. SAR and corroborative computational docking study for these partial agonists successfully explained structure and function of the 5-HT3 receptor. (c) 2007 Elsevier Ltd. All rights reserved.