| 67100-00-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氧杂环己烷
• CAS: 67100-00-9；67144-89-2
• 化学式: C₁₆H₁₉N₃O₂
• 分子量: 285.346
• InChiKey: MFTSRMJYWLCCSA-LGMDPLHJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.83
• 重原子数：
  21.0
• 可旋转键数：
  1.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  58.84
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  以 二苯醚 为溶剂， 以84%的产率得到4,4-dimethyl-6-heptyn-2-one
  参考文献：
  名称：

  Isotope effects and the mechanism of fragmentation of epoxy imino-1,3,4-oxadiazolines

  摘要：

  The fragmentation of an epoxy imino-1,3,4-oxadiazoline is studied by a combination of isotope effects and theoretical calculations. Significant primary C-13 isotope effects are observed at the two oxadiazoline carbons but negligible isotope effects are observed at the remaining carbons. This is consistent with a rate-limiting fragmentation of the oxadiazoline without fragmentation of the adjacent epoxide ring. Theoretical calculations support this interpretation. This formal coarctate reaction avoids two complicated coarctate fragmentations in favor of a multi-step mechanism with a simple coarctate final step. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2004.12.008