tert-butyl N-[2-(3-chlorophenyl)ethyl]carbamate | 928628-94-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tert-butyl N-[2-(3-chlorophenyl)ethyl]carbamate
• CAS: 928628-94-8
• 化学式: C₁₃H₁₈ClNO₂
• 分子量: 255.744
• InChiKey: CJUTWUAPAWPJOQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  17
• 可旋转键数：
  5
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  38.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[2-(3-chlorophenyl)ethyl]carbamate 在 偶氮二异丁腈 、 三氧化硫吡啶 、 sodium hydride 作用下， 生成 tert-butyl [2-(3-chlorophenyl)ethyl]{2-[(3-oxopropyl)thio]ethyl}carbamate
  参考文献：
  名称：

  Design-driven LO: The discovery of new ultra long acting dibasic β2-adrenoceptor agonists

  摘要：

  Starting with the molecular scaffold of the DA(2)/beta(2) dual agonist sibenadet ( Viozan (TM)), a number of molecular changes were incorporated, which were designed to increase the potency and selectivity of the target molecule, and improve its pharmacokinetics. Through this process a novel, high potency, full beta(2)-agonist with high selectivity and long duration capable of being dosed once daily has been discovered. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.05.097
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 2-(3-氯苯基)乙胺 在 三乙胺 作用下， 生成 tert-butyl N-[2-(3-chlorophenyl)ethyl]carbamate
  参考文献：
  名称：

  Design-driven LO: The discovery of new ultra long acting dibasic β2-adrenoceptor agonists

  摘要：

  Starting with the molecular scaffold of the DA(2)/beta(2) dual agonist sibenadet ( Viozan (TM)), a number of molecular changes were incorporated, which were designed to increase the potency and selectivity of the target molecule, and improve its pharmacokinetics. Through this process a novel, high potency, full beta(2)-agonist with high selectivity and long duration capable of being dosed once daily has been discovered. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2011.05.097