1-[3-(2-chloroethyl)2-oxobenzimidazol-1-yl]-2-(3-isopropenyl-2-oxobenzimidazol-1-yl)ethane

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-[3-(2-chloroethyl)2-oxobenzimidazol-1-yl]-2-(3-isopropenyl-2-oxobenzimidazol-1-yl)ethane
• 英文别名: 1-(2-Chloroethyl)-3-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]benzimidazol-2-one；1-(2-chloroethyl)-3-[2-(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)ethyl]benzimidazol-2-one
• 化学式: C₂₁H₂₁ClN₄O₂
• 分子量: 396.876
• InChiKey: APUVLJPQTRYVLR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  47.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  2-羟基苯并咪唑 在 氢氧化钾 、 四丁基溴化铵 作用下， 反应 62.0h， 生成 1-[3-(2-chloroethyl)2-oxobenzimidazol-1-yl]-2-(3-isopropenyl-2-oxobenzimidazol-1-yl)ethane
  参考文献：
  名称：

  N,N′-Linked 1,2-ethanediyl-poly(benzimidazolin-2-ones) and the X-ray crystal structure of a benzimidazolin-2-one trimer

  摘要：

  A series of N,N'-linked 1,2-ethanediyl-poly(benzimidazolin-2-ones) that can be classified as podands, are described. Seven dimers (21-27), three trimers (28-30), a cyclic tetramer (31) and an open-chain benzimidazolin-2-one heptamer (32) have been prepared and characterized by H-1, C-13 NMR and by MS, The crystal and molecular structure of the trimer, 1,3-bis-2-(2-oxobenzimidazol-1-yl)ethyl-2-oxobenzimide monohydrate (30) has been solved by X-Ray analysis. The benzimidazolin-2-one fragments display a pattern of bond distances and angles similar to that of analogue derivatives retrieved form the CSD. The molecules are hydrogen bonded to four others in a continuous two-dimensional network by N-H ... O=C and C-H ... O=C interactions in which all N-H donors and O=C accepters are involved. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4020(97)00434-1

文献信息

• N,N′-Linked 1,2-ethanediyl-poly(benzimidazolin-2-ones) and the X-ray crystal structure of a benzimidazolin-2-one trimer
  作者：Enrique Díez-Barra、Julio Dotor、Antonio de la Hoz、Concepción Foces-Foces、Christine Enjalbal、Jean Louis Aubagnac、Rosa María Claramunt、José Elguero

  DOI：10.1016/s0040-4020(97)00434-1

  日期：1997.6

  A series of N,N'-linked 1,2-ethanediyl-poly(benzimidazolin-2-ones) that can be classified as podands, are described. Seven dimers (21-27), three trimers (28-30), a cyclic tetramer (31) and an open-chain benzimidazolin-2-one heptamer (32) have been prepared and characterized by H-1, C-13 NMR and by MS, The crystal and molecular structure of the trimer, 1,3-bis-2-(2-oxobenzimidazol-1-yl)ethyl-2-oxobenzimide monohydrate (30) has been solved by X-Ray analysis. The benzimidazolin-2-one fragments display a pattern of bond distances and angles similar to that of analogue derivatives retrieved form the CSD. The molecules are hydrogen bonded to four others in a continuous two-dimensional network by N-H ... O=C and C-H ... O=C interactions in which all N-H donors and O=C accepters are involved. (C) 1997 Elsevier Science Ltd.