1-[(3-Octoxynaphthalene-2-carbonyl)amino]-3-[3-[[(3-octoxynaphthalene-2-carbonyl)amino]carbamoylamino]propyl]urea | 1403580-41-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 1-[(3-Octoxynaphthalene-2-carbonyl)amino]-3-[3-[[(3-octoxynaphthalene-2-carbonyl)amino]carbamoylamino]propyl]urea
• CAS: 1403580-41-5
• 化学式: C₄₃H₅₈N₆O₆
• 分子量: 754.97
• InChiKey: CZVJJRDGIBWXPJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.5
• 重原子数：
  55
• 可旋转键数：
  22
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  159
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  、 1,3-丙二胺 以 氯仿 为溶剂， 反应 24.0h， 以82%的产率得到1-[(3-Octoxynaphthalene-2-carbonyl)amino]-3-[3-[[(3-octoxynaphthalene-2-carbonyl)amino]carbamoylamino]propyl]urea
  参考文献：
  名称：

  Tunable conformation and stability of amidourea-based hydrogen-bonded heteroduplexes

  摘要：

  A class of multiply hydrogen-bonded heteroduplexes were constructed from readily available amidourea derivatives, and their structures and association stabilities were investigated. Although the amidourea derivatives possessed different spacers or termini, they could adjust their conformations to achieve an optimal binding module. Consequently, all the heteroduplexes adopted similar hydrogen-bonding patterns through eight intermolecular bifurcated hydrogen bonds based on the amidourea motif. Moreover, it was also found that the association stabilities of the heteroduplexes could be well tuned by varying the spacers or termini of the monomers. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.08.092