2-methyl-4-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine | 13338-10-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并硫氮卓类
• 英文名称: 2-methyl-4-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine
• 英文别名: 2-Methyl-4-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepine
• CAS: 13338-10-8
• 化学式: C₁₆H₁₇NS
• 分子量: 255.384
• InChiKey: VFVHAAAQHXTXQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  18
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-methyl-4-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]thiazepine 在 重水 作用下， 以 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Fragmentation of dihydro- and tetrahydro-1,5-benzothiazepines under electron impact

  摘要：

  AbstractThe fragmentation mechanisms of dihydro‐ and tetrahydro‐1,5‐benzothiazepines under electron impact have been studied in detail using high resolution mass spectrometry, metastable decompositions and deuterium labelling techniques. Both kinds of the benzothiazepines possess high stability. The [MSH]+ and the cyclic benzothiazole ions derived from the fragmentation and severe skeletal rearrangement of the molecular ion comprised the main features of the spectra. Some doubly charged ions were noticed in the low resolution electron impact mass spectra.

  DOI：

  10.1002/oms.1210151210