2-Chloro-4-[[5-[[4-(cyclopropylmethyl)-2,6-difluoro-phenyl]methyl]oxazol-2-yl]amino]benzonitrile | 1422256-87-8

• 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: 2-Chloro-4-[[5-[[4-(cyclopropylmethyl)-2,6-difluoro-phenyl]methyl]oxazol-2-yl]amino]benzonitrile
• 英文别名: 2-chloro-4-[[5-[[4-(cyclopropylmethyl)-2,6-difluorophenyl]methyl]-1,3-oxazol-2-yl]amino]benzonitrile
• CAS: 1422256-87-8
• 化学式: C₂₁H₁₆ClF₂N₃O
• 分子量: 399.827
• InChiKey: HEFVYEKOZZUNGH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  61.8
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2-氯-4-异硫氰酰基苯氰 、 1-azido-3-(4-(cyclopropylmethyl)-2,6-difluorophenyl)propan-2-one 在 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 生成 2-Chloro-4-[[5-[[4-(cyclopropylmethyl)-2,6-difluoro-phenyl]methyl]oxazol-2-yl]amino]benzonitrile
  参考文献：
  名称：

  Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency

  摘要：

  Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved activity towards Tyr181Cys containing variants was pursued with the assistance of free energy perturbation (FEP) calculations. Optimization of the 4-R substituent in 1 led to ethyl and isopropyl analogs le and if with 1-7 nM potency towards both the wild-type virus and a Tyr181C variant. (C) 2012 Elsevier.Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.11.115

文献信息

• Optimization of benzyloxazoles as non-nucleoside inhibitors of HIV-1 reverse transcriptase to enhance Y181C potency
  作者：Mariela Bollini、Ricardo Gallardo-Macias、Krasimir A. Spasov、Julian Tirado-Rives、Karen S. Anderson、William L. Jorgensen

  DOI：10.1016/j.bmcl.2012.11.115

  日期：2013.2

  Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved activity towards Tyr181Cys containing variants was pursued with the assistance of free energy perturbation (FEP) calculations. Optimization of the 4-R substituent in 1 led to ethyl and isopropyl analogs le and if with 1-7 nM potency towards both the wild-type virus and a Tyr181C variant. (C) 2012 Elsevier.Ltd. All rights reserved.