5-(3,4-dichlorophenyl)-3-{[4-(2-pyridyl)piperazine-1-yl]methyl}-1,3,4-oxadiazole-2(3H)-one | 1421370-16-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 5-(3,4-dichlorophenyl)-3-{[4-(2-pyridyl)piperazine-1-yl]methyl}-1,3,4-oxadiazole-2(3H)-one
• 英文别名: 5-(3,4-dichlorophenyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
• CAS: 1421370-16-2
• 化学式: C₁₈H₁₇Cl₂N₅O₂
• 分子量: 406.271
• InChiKey: PNFQCJQWZFDNJI-UHFFFAOYSA-N

物化性质

• 沸点：
  535.0±60.0 °C(predicted)
• 密度：
  1.49±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  61.3
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3,4-二氯苯甲酸 在 一水合肼 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 30.0h， 生成 5-(3,4-dichlorophenyl)-3-{[4-(2-pyridyl)piperazine-1-yl]methyl}-1,3,4-oxadiazole-2(3H)-one
  参考文献：
  名称：

  5-(3,4-dichlorophenyl)-3-{[4-(2-pyridyl)piperazine-1-yl]methyl}-1,3,4-oxadiazole-2(3H)-one: Synthesis, characterization, X-ray and DFT structures

  摘要：

  5-(3,4-Dichlorophenyl)-3-{[4-(2-pyridyl)piperazine-1-yl)]methyl}-1,3,4-oxadiazole-2(3H)-one C18H17Cl2N5O2 (3) is synthesized and characterized by IR, H-1 NMR, C-13 NMR, elemental analyses, single-crystal X-ray diffraction, and the molecular structure is also optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). All data obtained from the spectral studies support the structural properties of 3. The molecules are linked principally by C-HaEuro broken vertical bar O hydrogen bonds involving carbonyl atoms and carboxylate O atoms, forming R (2) (2) (16) and R (4) (2) (20) rings that link to give a one-dimensional network of molecules. An extensive two-dimensional network of C-HaEuro broken vertical bar O hydrogen bonds and pi aEuro broken vertical bar pi interactions are responsible for crystal stabilization.

  DOI：

  10.1134/s0022476612050162