pentylaminoacetylurea | 138224-23-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: pentylaminoacetylurea
• 英文别名: N-Carbamoyl-N~2~-pentylglycinamide；N-carbamoyl-2-(pentylamino)acetamide
• CAS: 138224-23-4
• 化学式: C₈H₁₇N₃O₂
• mdl: MFCD11150869
• 分子量: 187.242
• InChiKey: ANOJZBJDKAWUFS-UHFFFAOYSA-N

物化性质

• 密度：
  1.063±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  13
• 可旋转键数：
  6
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  84.2
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  铜 、 pentylaminoacetylurea 以 氯仿 、 氨 为溶剂， 生成 copper(II) pentylaminoacetylureate
  参考文献：
  名称：

  10.1016/s0925-8388(02)00085-3

  摘要：

  DOI：

  10.1016/s0925-8388(02)00085-3
• 作为产物：
  描述：

  氯乙酰基-脲 、 1-氨基戊烷 在 碳酸氢钠 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以24%的产率得到pentylaminoacetylurea
  参考文献：
  名称：

  Molecular structure, IR and Raman spectra as well as DFT chemical calculations for alkylaminoacetylureas: vibrational characteristics of dicarbonylimide bridge

  摘要：

  The present work reports room temperature IR and Raman study of R-NH-CH2-CO-NH-CO-NH2 alkylaminoacetylureas (R=C3H7, C4H9, C5H11, C6H13, C7H15, C8H17, C9H19, C10H25, C12H25, C14H29, C16H33 and C18H37). The experimental energy levels have been compared to those obtained from DFT chemical quantum calculations performed with the use of B3LYP/6-31G (d,p) basis for the R = C3H7 derivative. Energies of 66 vibrational states have been calculated for this molecule. Its molecular symmetry was taken as C, and was optimized in the both quantum models applied. The role of the hydrogen bond in the stabilization of the structure has been analyzed. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2005.06.035

文献信息

• Molecular structure, IR and Raman spectra as well as DFT chemical calculations for alkylaminoacetylureas: vibrational characteristics of dicarbonylimide bridge
  作者：H. Ciurla、J. Michalski、J. Hanuza、M. Mączka、T. Talik、Z. Talik

  DOI：10.1016/j.saa.2005.06.035

  日期：2006.5

  The present work reports room temperature IR and Raman study of R-NH-CH2-CO-NH-CO-NH2 alkylaminoacetylureas (R=C3H7, C4H9, C5H11, C6H13, C7H15, C8H17, C9H19, C10H25, C12H25, C14H29, C16H33 and C18H37). The experimental energy levels have been compared to those obtained from DFT chemical quantum calculations performed with the use of B3LYP/6-31G (d,p) basis for the R = C3H7 derivative. Energies of 66 vibrational states have been calculated for this molecule. Its molecular symmetry was taken as C, and was optimized in the both quantum models applied. The role of the hydrogen bond in the stabilization of the structure has been analyzed. (c) 2005 Elsevier B.V. All rights reserved.
• 10.1016/s0925-8388(02)00085-3
  作者：Ciurla、Hanuza、Talik、Talik、Korabik、Mroziński

  DOI：10.1016/s0925-8388(02)00085-3

  日期：——