1,6,11-trimethyl-6,7-dihydro-5H-dibenzoazepine | 98090-67-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 1,6,11-trimethyl-6,7-dihydro-5H-dibenzoazepine
• 英文别名: 1,6,11-trimethyl-6,7-dihydro-5H-dibenzo[c,e]azepine；Dibenz[c,e]azepine；1,6,11-trimethyl-5,7-dihydrobenzo[d][2]benzazepine
• CAS: 98090-67-6
• 化学式: C₁₇H₁₉N
• 分子量: 237.345
• InChiKey: KOPHUUKDMCQFHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  18
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  3.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1-(溴甲基)-2-[2-(溴甲基)-6-甲基苯基]-3-甲基苯 、 甲胺 生成 1,6,11-trimethyl-6,7-dihydro-5H-dibenzoazepine
  参考文献：
  名称：

  (±)-6,7-Dihydro-1,6,11-trimethyl-5H-dibenz[c,e]azepine

  摘要：

  In the title compound, C17H19N, the central seven-membered azepine ring adopts a twisted-boat conformation. The molecule exhibits a huge deviation from planarity by rotation of the two fused ortho-methyl-substituted phenyl rings around the central C12-C14 single bond. The dihedral angle between the planes of these two rings amounts to 56.05(4)degrees, with a cisoid arrangement around the C12-C14 bond. Because of this non-planarity, the molecule is axially chiral.

  DOI：

  10.1107/s0108270198000936

文献信息

• (±)-6,7-Dihydro-1,6,11-trimethyl-5<i>H</i>-dibenz[<i>c</i>,<i>e</i>]azepine
  作者：D. Mrvoš-Sermek、L. Lončar-Tomašković、A. Hergold-Brundić、M. Mintas、A. Nagl

  DOI：10.1107/s0108270198000936

  日期：1998.6.15

  In the title compound, C17H19N, the central seven-membered azepine ring adopts a twisted-boat conformation. The molecule exhibits a huge deviation from planarity by rotation of the two fused ortho-methyl-substituted phenyl rings around the central C12-C14 single bond. The dihedral angle between the planes of these two rings amounts to 56.05(4)degrees, with a cisoid arrangement around the C12-C14 bond. Because of this non-planarity, the molecule is axially chiral.