3-(((5-bromo-4,7-dimethylbenzo[d]oxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one | 205653-46-9

• 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: 3-(((5-bromo-4,7-dimethylbenzo[d]oxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
• CAS: 205653-46-9
• 化学式: C₁₈H₂₀BrN₃O₂
• 分子量: 390.28
• InChiKey: QQDQNMCAICXNHF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.38
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  70.92
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-(((5-bromo-4,7-dimethylbenzo[d]oxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one 在 palladium on activated charcoal 氢气 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 1.0h， 生成 3-[((4,7-Dimethylbenzoxazol-2-yl)-methyl)amino]-5-ethyl-6-methyl-2(1H)-pyridinone
  参考文献：
  名称：

  The synthesis of several tritiated non-nucleoside, HIV-1 reverse transcriptase inhibitors

  摘要：

  The synthesis of three tritiated reverse transcriptase inhibitors is described herein. These compounds contained the benzoxazole ring linked to a 2-pyridinone ring by an aminomethylene group. The tritiated compounds were synthesized by hydrogenolysis of bromobenzoxazole precursors. The final tritiated compounds had specific activities ranging from 3-10 Ci/mmol.

  DOI：

  10.1002/(sici)1099-1344(199804)41:4<319::aid-jlcr84>3.0.co;2-s
• 作为产物：
  描述：

  2-amino-4-bromo-3,6-dimethyl-phenol 在 N,N-二异丙基乙胺 、 sodium iodide 作用下， 以 二氯甲烷 、 丙酮 、 乙腈 为溶剂， 反应 4.0h， 生成 3-(((5-bromo-4,7-dimethylbenzo[d]oxazol-2-yl)methyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
  参考文献：
  名称：

  The synthesis of several tritiated non-nucleoside, HIV-1 reverse transcriptase inhibitors

  摘要：

  The synthesis of three tritiated reverse transcriptase inhibitors is described herein. These compounds contained the benzoxazole ring linked to a 2-pyridinone ring by an aminomethylene group. The tritiated compounds were synthesized by hydrogenolysis of bromobenzoxazole precursors. The final tritiated compounds had specific activities ranging from 3-10 Ci/mmol.

  DOI：

  10.1002/(sici)1099-1344(199804)41:4<319::aid-jlcr84>3.0.co;2-s