6-(4-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-1H,4aH-1,3-oxazino<2,3-d><1,5>benzothiazepin-1-one

• 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: 6-(4-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-1H,4aH-1,3-oxazino<2,3-d><1,5>benzothiazepin-1-one
• 英文别名: 6-(4-chlorophenyl)-2,4a-diphenyl-3-methyl-4a,5,6,12-tetrahydro-1H-1,3-oxazino[3,2-d][1,5]benzothiazepin-1-one；(4aS,6S)-6-(4-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
• 化学式: C₃₁H₂₄ClNO₂S
• 分子量: 510.056
• InChiKey: KNGHTZXGGFIXDK-IZEXYCQBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  36
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  54.8
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-氯查耳酮 在 溶剂黄146 作用下， 以 乙醇 、 xylene 为溶剂， 反应 2.25h， 生成 6-(4-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-1H,4aH-1,3-oxazino<2,3-d><1,5>benzothiazepin-1-one
  参考文献：
  名称：

  CYCLOADDITION REACTION OF BENZOHETEROAZEPINE: SYNTHESIS OF 4a,5,6,12-TETRAHYDRO-1H-1,3-OXAZINO[3,2 -d[[1,5] BENZOTHIAZEPIN-1-ONES AND 1H,7H-1,3-OXAZINO[3,2-d][1,5] BENZODIAZEPIN-1-ONES

  摘要：

  2,3-Dihydro-1,5-benzothiazepines and 2,3-dihydro-1H-1,5-benzodiazepines reacted with alpha -carbonylketenes, generated from 2-diazo-1,3-diphenyl-1,3-propanedione and 2-diazo-1-phenyl-1,3-butandione by heating, to give [2+4] cycloadducts 4a,5,6,12-tetrahydro-1H-1,3-oxazino[3,2-d] [1,5] -benzothiazepin-1-ones and 4a,5,6,12-tetrahydro-1H,7H-1,3-oxazino [3,2-d] [ 1,5]-benzodiazepin-1-ones. The cycloaddition reactions showed different regioselectivities when different 1,5-benzoheteroazepines reacted with asymmetric 2-diazo-1-phenyl-1,3-butandione. The conformations of cycloadducts and cycloaddition. reaction mechanism were described.

  DOI：

  10.1080/10426509808033721

文献信息

• 6-(4-Chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-1<i>H</i>,4a<i>H</i>-1,3-oxazino[2,3-<i>d</i>][1,5]benzothiazepin-1-one
  作者：J. Xu、S. Jin、Z. Zhang、T. C. W. Mak

  DOI：10.1107/s0108270198005630

  日期：1998.10.15

  The title compound, C31H24ClNO2S, has a cis-ring-fusion tricyclic structure, which is formed from a benzene ring, a seven-membered heterocyclic thiazepine ring and a 1,3-oxazinone ring. The 1,5-thiazepine ring has a slightly distorted boat-like conformation, whereas the 1,3-oxazinone ring adopts a half-chair conformation.