(butylazanediyl)bis(ethane-2,1-diyl) bis(1H-pyrrole-2-carboxylate) | 1204592-04-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (butylazanediyl)bis(ethane-2,1-diyl) bis(1H-pyrrole-2-carboxylate)
• CAS: 1204592-04-0
• 化学式: C₁₈H₂₅N₃O₄
• 分子量: 347.414
• InChiKey: SBJCHRQBWKJBJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.46
• 重原子数：
  25.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  87.42
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-(三氯乙酰)吡咯 、 N-丁基二乙醇胺 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 16.0h， 以65%的产率得到(butylazanediyl)bis(ethane-2,1-diyl) bis(1H-pyrrole-2-carboxylate)
  参考文献：
  名称：

  Self-assembly of pyrrole-2-carboxylates: Substituent effect on the synthon conversion

  摘要：

  The substituent effect on the solid state self-assemblies of three pyrrole-2-carboxylate compounds, 2-4, with N-H O hydrogen bonds have been studied by X-ray crystallography. Although just one group different in structure, the self-assemblies of 2-4 varied greatly The phenyl Substituted compound 2 assembled into corrugated tape structure through a R-2(2)(10) type dinner synthon and the benzyl substituted compound 3 assembled into 2-D layer structure through a C(5) type catemer synthon. whereas the butyl Substituted compound 4 assembled into 2-D layer through both type synthons. (C) 2009 Elsevier B.V. All rights reserved

  DOI：

  10.1016/j.molstruc.2009.10.004