9,11-di-tert-butyl-2,4,6-trimethyl-7H-quinolino[4,5-bc][1,5]benzoxazepine | 1189371-61-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 9,11-di-tert-butyl-2,4,6-trimethyl-7H-quinolino[4,5-bc][1,5]benzoxazepine
• 英文别名: 9,11-Di-t-butyl-2,4,6-trimethyl-7h-quinolino[4,5-bc][1,5]benzoxazepine；5,7-ditert-butyl-12,15,17-trimethyl-9-oxa-2,13-diazatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10(18),11,13,15-octaene
• CAS: 1189371-61-6
• 化学式: C₂₆H₃₂N₂O
• 分子量: 388.553
• InChiKey: HLKZDPJCABDEBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.8
• 重原子数：
  29
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  34.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  9,11-di-tert-butyl-2,4,6-trimethyl-7H-quinolino[4,5-bc][1,5]benzoxazepine 以 溶剂黄146 为溶剂， 反应 13.0h， 生成 2-[7-acetyl-9,11-di(tert-butyl)-4,6-dimethyl-7H-12-oxa-3,7-diazapleiaden-2-yl]-5,7-di(tert-butyl)-1,3-tropolone
  参考文献：
  名称：

  Synthesis and molecular structure of 7H-12-oxa-3,7-diazapleiadene-substituted 1,3-tropolones

  摘要：

  取代的 2-甲基-7H-12-氧杂-3,7-二氮杂吲哚与 1,2-苯醌在酸催化下发生反应，生成 7H-12-氧杂-3,7-二氮杂吲哚取代的 1,3-三苯丙酮。通过 X 射线晶体学建立了 5,7-二（叔丁基）-2-[9,11-二（叔丁基）-4-甲基-7H-12-氧杂-3,7-二氮杂leiaden-2-基]-4-硝基-1,3-三苯丙酮的分子结构。采用 PBE0/6-31G** 法研究了气相和极性溶液中异构的 5,7- 二（叔丁基）-2-[9,11-二（叔丁基）-4-甲基-7H-12-氧杂-3,7-二氮杂霹雳亚麻-2-基]-4-硝基-1,3-三环酮的能量和结构特征。

  DOI：

  10.1007/s11172-011-0205-9
• 作为产物：
  描述：

  3,5-二叔丁基邻苯醌 、 5-amino-4-chloro-2,6,8-trimethylquinoline 在 3,5-二叔丁基邻苯二酚 作用下， 以 溶剂黄146 为溶剂， 反应 2.0h， 以59%的产率得到9,11-di-tert-butyl-2,4,6-trimethyl-7H-quinolino[4,5-bc][1,5]benzoxazepine
  参考文献：
  名称：

  3,5-Di-tert-butyl-1,2-benzoquinone in the synthesis of quinolino[4,5-bc][1,5]benzoxazepines, aminophenols, and phenoxazines

  摘要：

  Reaction of 3,5-di-tert-butyl-1,2-benzoquinone with 5-amino-4-chloroquinolines gave derivatives of a new fused heterocyclic system, substituted quinolino[4,5-bc][1,5]benzoxazepines. The molecular structure of 9,11-di-tert-butyl-2,4,6-trimethyl-7H-quinolino[4,5-bc][1,5]benzoxazepine was determined by X-ray analysis. 3,5-Di-tert-butyl-1,2-benzoquinone reacted with o-nitro-, o-acyl-, and o-methoxycarbonylanilines and some amino-substituted nitrogen-containing heterocycles to form the corresponding sterically hindered N-aryl-(hetaryl)-o-aminophenols. Di-tert-butyl-substituted phenoxazines were obtained as a result of thermal cyclization of intermediately formed quinone imines.

  DOI：

  10.1134/s1070428009030178

文献信息

• Synthesis and structure of 7H-12-Oxa-3,7-diazapleiadenes
  作者：V. V. Tkachev、G. V. Shilov、S. M. Aldoshin、Yu. A. Sayapin、Duong Nghia Bang、V. N. Komissarov、V. I. Minkin

  DOI：10.1134/s1070428011090120

  日期：2011.9

  The molecular structures of 9,11-di-tert-butyl-2,4-dimethyl-7H-12-oxa-3,7-diazapleiadene and 7-acetyl-9,11-di-tert-butyl-2,4,6-trimethyl-7H-12-oxa-3,7-diazapleiadene were determined by X-ray analysis.
• 3,5-Di-tert-butyl-1,2-benzoquinone in the synthesis of quinolino[4,5-bc][1,5]benzoxazepines, aminophenols, and phenoxazines
  作者：Zyong Ngia Bang、V. N. Komissarov、Yu. A. Sayapin、V. V. Tkachev、G. V. Shilov、S. M. Aldoshin、V. I. Minkin

  DOI：10.1134/s1070428009030178

  日期：2009.3

  Reaction of 3,5-di-tert-butyl-1,2-benzoquinone with 5-amino-4-chloroquinolines gave derivatives of a new fused heterocyclic system, substituted quinolino[4,5-bc][1,5]benzoxazepines. The molecular structure of 9,11-di-tert-butyl-2,4,6-trimethyl-7H-quinolino[4,5-bc][1,5]benzoxazepine was determined by X-ray analysis. 3,5-Di-tert-butyl-1,2-benzoquinone reacted with o-nitro-, o-acyl-, and o-methoxycarbonylanilines and some amino-substituted nitrogen-containing heterocycles to form the corresponding sterically hindered N-aryl-(hetaryl)-o-aminophenols. Di-tert-butyl-substituted phenoxazines were obtained as a result of thermal cyclization of intermediately formed quinone imines.
• Synthesis and molecular structure of 7H-12-oxa-3,7-diazapleiadene-substituted 1,3-tropolones
  作者：S. M. Aldoshin、Yu. A. Sayapin、Zyong Ngia Bang、I. O. Bondareva、V. N. Komissarov、I. V. Dorogan、V. V. Tkachev、G. V. Shilov、V. I. Minkin

  DOI：10.1007/s11172-011-0205-9

  日期：2011.7

  An acid-catalyzed reaction of substituted 2-methyl-7H-12-oxa-3,7-diazapleiadenes with 1,2-benzoquinones leads to 7H-12-oxa-3,7-diazapleiadene-substituted 1,3-tropolones. Molecular structure of 5,7-di(tert-butyl)-2-[9,11-di(tert-butyl)-4-methyl-7H-12-oxa-3,7-diazapleiaden-2-yl]-4-nitro-1,3-tropolone was established by X-ray crystallography. Energy and structural characteristics of isomeric 5,7-di(tert-butyl)-2-[9,11-di(tert-butyl)-4-methyl-7H-12-oxa-3,7-diazapleiaden-2-yl]-4-nitro-1,3-tropolones in the gaseous phase and a polar solution were studied by the PBE0/6-31G** method.

  取代的 2-甲基-7H-12-氧杂-3,7-二氮杂吲哚与 1,2-苯醌在酸催化下发生反应，生成 7H-12-氧杂-3,7-二氮杂吲哚取代的 1,3-三苯丙酮。通过 X 射线晶体学建立了 5,7-二（叔丁基）-2-[9,11-二（叔丁基）-4-甲基-7H-12-氧杂-3,7-二氮杂leiaden-2-基]-4-硝基-1,3-三苯丙酮的分子结构。采用 PBE0/6-31G** 法研究了气相和极性溶液中异构的 5,7- 二（叔丁基）-2-[9,11-二（叔丁基）-4-甲基-7H-12-氧杂-3,7-二氮杂霹雳亚麻-2-基]-4-硝基-1,3-三环酮的能量和结构特征。