2,3,4,5-tetrahydro-2,2-dimethyl-1-benzoxepine | 124773-73-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噁庚英
• 英文名称: 2,3,4,5-tetrahydro-2,2-dimethyl-1-benzoxepine
• 英文别名: 2,2-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin；1-Benzoxepin, 2,3,4,5-tetrahydro-2,2-dimethyl-；2,2-dimethyl-4,5-dihydro-3H-1-benzoxepine
• CAS: 124773-73-5
• 化学式: C₁₂H₁₆O
• 分子量: 176.258
• InChiKey: YEQSMEUHXKHVPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  13
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,3,4,5-tetrahydro-2,2-dimethyl-1-benzoxepine 在 溴 、 sodium acetate 作用下， 以 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.5h， 生成 2,3,4,5-tetrahydro-2,2-dimethyl-1-benzoxepine-7-carbonitrile
  参考文献：
  名称：

  Buckle, Derek R.; Eggleston, Drake S.; Houge-Frydrych, Catherina S. V., Journal of the Chemical Society. Perkin transactions I, 1991, p. 2763 - 2772

  摘要：

  DOI：
• 作为产物：
  描述：

  5-(2-Bromo-phenyl)-2-methyl-pentan-2-ol 在 1,1'-双(二苯基膦)二茂铁 、 palladium diacetate 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 以64%的产率得到2,3,4,5-tetrahydro-2,2-dimethyl-1-benzoxepine
  参考文献：
  名称：

  Synthesis of Oxygen Heterocycles via a Palladium-Catalyzed C−O Bond-Forming Reaction

  摘要：

  DOI：

  10.1021/ja962408v

文献信息

• Certain benzoxepins and their pharmaceutical compositions and methods
  申请人：Rorer Pharmaceutical Corporation

  公开号：US04859683A1

  公开（公告）日：1989-08-22

  Certain specific substituted 9-N-(1-azabicyclo[3.3.1.]nonan-4-yl)carboxamido-2,3,4,5-tetrahydro-1-benzo xepins and their valuable use as 5-HT.sub.3 antagonists having CNS and gastric prokinetic activity and void of any significant D.sub.2 receptor binding properties are disclosed. Methods for their preparation also are described.

  本文披露了特定的特定的替代9-N-(1-azabicyclo[3.3.1.]nonan-4-yl)carboxamido-2,3,4,5-四氢-1-苯并二氧杂环庚烷以及它们作为5-HT.sub.3拮抗剂的有价值的用途，具有中枢神经系统和胃动力活性，并且不具有任何显著的D.sub.2受体结合特性。同时也描述了它们的制备方法。
• Development of high-affinity 5-HT3 receptor antagonists. 1. Initial structure-activity relationship of novel benzamides
  作者：R. D. Youssefyeh、H. F. Campbell、S. Klein、J. E. Airey、P. Darkes、M. Powers、M. Schnapper、K. Neuenschwander、L. R. Fitzpatrick

  DOI：10.1021/jm00083a014

  日期：1992.3

  development of novel benzamides which are orally active, highly potent, specific antagonists of 5-HT3 receptors. Described in this first report are the structure-activity relationships that led to novel structures with improved potency and selectivity. From this series of compounds, (S)-28 was identified and selected for further evaluation as a 5-HT3 receptor antagonist. Compared with 5-HT3 antagonists such

  该报告描述了新型的苯甲酰胺的开发，这些新型的苯甲酰胺是口服活性，高效的5-HT3受体特异性拮抗剂。在该第一份报告中描述的是结构-活性关系，该关系导致了具有改进的效价和选择性的新型结构。从这一系列化合物中，鉴定并选择了（S）-28作为5-HT3受体拮抗剂进行进一步评估。与5-HT3拮抗剂（例如GR 38032F，BRL 43694和甲氧氯普胺）相比，（S）-28在（a）抑制大鼠内嗅皮质中与5-HT3受体结合位点的结合中最活跃，Ki值为0.19 nM，并且（b）用确定为9微克/千克po的ED50值阻断雪貂中顺铂引起的呕吐。
• Quinuclidyl benzoxepins as 5-HT.sub.3 antagonists
  申请人：Rorer Pharmaceutical Corporation

  公开号：US04857517A1

  公开（公告）日：1989-08-15

  Certain specific substituted 9-N-(1-azabicyclo-[2.2.2.]octan-3-yl)carboxamido-2,3,4,5-tetrahydro-1-benz oxepins and their valuable use as 5-HT.sub.3 antagonists having CNS and gastric prokinetic acticity and void of any significant D.sub.2 receptor binding properties are disclosed. Methods for their preparation also are described.

  本发明揭示了某些特定的替代的9-N-(1-azabicyclo-[2.2.2.]辛烷-3-基)羧胺基-2,3,4,5-四氢-1-苯并噁啉及其作为5-HT.sub.3拮抗剂的有价值用途，具有中枢神经系统和胃动力促进作用，且不具有任何显著的D.sub.2受体结合性质。同时还描述了它们的制备方法。
• Benzoxepins as intermediates to 5HT.sub.3 antagonists
  申请人：Rorer Pharmaceutical Corporation

  公开号：US04924010A1

  公开（公告）日：1990-05-08

  Certain specific substituted 9-N-(1-azabicycolo-[2.2.2.]octan-3-yl)carboxamido-2,3,4,5-tetrahydro-1-ben zoxepins and their valuable use as 5-HT.sub.3 antagonists having CNS and gastric prokinetic activity and void of any significant D.sub.2 receptor binding properties are disclosed. Methods for their preparation also are described.

  本发明涉及特定的取代9-N-(1-氮杂双环[2.2.2]辛烷-3-基)羧酰胺基-2,3,4,5-四氢-1-苯并氧杂芳烃及其作为5-HT.sub.3拮抗剂的有价值的应用，具有中枢神经系统和胃动力学活性，并且不具有任何显著的D.sub.2受体结合性质。同时还描述了制备它们的方法。
• RESIST UNDERLAYER FILM FORMING COMPOSITION CONTAINING SILICON HAVING NITROGEN-CONTAINING RING
  申请人：Nakajima Makoto

  公开号：US20120315765A1

  公开（公告）日：2012-12-13

  There is provided a resist underlayer film forming composition for lithography for forming a resist underlayer film capable of being used as a hardmask. A resist underlayer film forming composition for lithography, includes as a silane compound, a hydrolyzable organosilane, a hydrolysis product thereof, or a hydrolysis-condensation product thereof, wherein the hydrolyzable organosilane is a hydrolyzable organosilane of Formula (1): R 1 a R 2 b Si(R 3 ) 4−(a+b) Formula (1) wherein R 1 is Formula (2): in which R 4 is an organic group, and R 5 is a C 1-10 alkylene group, a hydroxyalkylene group, a sulfide bond, an ether bond, an ester bond, or a combination thereof, X 1 is Formula (3), Formula (4), or Formula (5): R 2 is an organic group, and R 3 is a hydrolysable group.

  提供了一种用于制备可用作硬面膜的光刻胶底层膜的抗性底层膜形成组合物。一种用于光刻胶底层膜形成的抗性底层膜形成组合物，包括硅烷化合物作为成分，所述硅烷化合物是可水解的有机硅烷、其水解产物或其水解缩合物，其中所述可水解的有机硅烷是式(1)的可水解的有机硅烷： R1aR2bSi(R3)4−(a+b) 式(1) 其中R1是式(2)： 其中R4是有机基团，R5是C1-10烷基、羟基烷基、硫化键、醚键、酯键或其组合，X1是式(3)、式(4)或式(5)： R2是有机基团，R3是可水解基团。