2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-carbaldehyde

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-carbaldehyde
• 英文别名: 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-carboxaldehyde；2-butyl-5-chloro-3-[(6-methyl-1,3-benzodioxol-5-yl)methyl]imidazole-4-carbaldehyde
• 化学式: C₁₇H₁₉ClN₂O₃
• 分子量: 334.802
• InChiKey: AQNXJODAMGXRBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  53.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  咪唑醛 、 (3,4-亚甲基二氧基)-6-甲基苄氯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 10.0h， 以90%的产率得到2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-carbaldehyde
  参考文献：
  名称：

  C—halogen...π dimer and C—H...π interactions in 1-(2-bromo-4,5-dimethoxybenzyl)-2-butyl-4-chloro-1H-imidazole-5-carbaldehyde and 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1H-imidazole-5-carbaldehyde

  摘要：

  The structures of the title compounds, C17H20BrClN2O3, (1), and C17H19ClN2O3, (11), are stabilized by intramolecular C-H ... O and C-H ... pi interactions. The stability of the molecular packing in (1) and (11) arises from a diverse set of weak intermolecular C-H ... O, C-H ... pi and C-halogen ... pi interactions. In the crystal structure of (1), molecules aggregate in dimeric subunits via C-Br ... pi interactions. The dimers are interlinked by C-H ... O hydrogen bonds. The halogens cluster together and form a channel along the b axis. In (11), the packing is mainly governed by intermolecular C-H ... O and C-H ... pi interactions.

  DOI：

  10.1107/s0108270105001794

文献信息

• C—halogen...π dimer and C—H...π interactions in 1-(2-bromo-4,5-dimethoxybenzyl)-2-butyl-4-chloro-1<i>H</i>-imidazole-5-carbaldehyde and 2-butyl-4-chloro-1-(6-methyl-1,3-benzodioxol-5-ylmethyl)-1<i>H</i>-imidazole-5-carbaldehyde
  作者：B. Nagaraj、T. Narasimhamurthy、H. S. Yathirajan、P. Nagaraja、R. S. Narasegowda、Ravindranath S. Rathore

  DOI：10.1107/s0108270105001794

  日期：2005.3.15

  The structures of the title compounds, C17H20BrClN2O3, (1), and C17H19ClN2O3, (11), are stabilized by intramolecular C-H ... O and C-H ... pi interactions. The stability of the molecular packing in (1) and (11) arises from a diverse set of weak intermolecular C-H ... O, C-H ... pi and C-halogen ... pi interactions. In the crystal structure of (1), molecules aggregate in dimeric subunits via C-Br ... pi interactions. The dimers are interlinked by C-H ... O hydrogen bonds. The halogens cluster together and form a channel along the b axis. In (11), the packing is mainly governed by intermolecular C-H ... O and C-H ... pi interactions.