3-chloro-5-[2-chloro-5-[(4-chloro-1H-benzimidazol-2-yl)methoxy]phenoxy]benzonitrile | 1034890-84-0

• 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: 3-chloro-5-[2-chloro-5-[(4-chloro-1H-benzimidazol-2-yl)methoxy]phenoxy]benzonitrile
• CAS: 1034890-84-0
• 化学式: C₂₁H₁₂Cl₃N₃O₂
• 分子量: 444.704
• InChiKey: MBIDFEZSWRDKLB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  70.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-氯-5-(2-氯-5-羟基苯氧基)苯甲腈 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-chloro-5-[2-chloro-5-[(4-chloro-1H-benzimidazol-2-yl)methoxy]phenoxy]benzonitrile
  参考文献：
  名称：

  The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations

  摘要：

  Using a combination of traditional Medicinal Chemistry/SAR analysis, crystallography, and molecular modeling, we have designed and synthesized a series of novel, highly potent NNRTIs that possess broad antiviral activity against a number of key clinical mutations. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.03.064

文献信息

• The design and synthesis of diaryl ether second generation HIV-1 non-nucleoside reverse transcriptase inhibitors (NNRTIs) with enhanced potency versus key clinical mutations
  作者：Thomas J. Tucker、Sandeep Saggar、John T. Sisko、Robert M. Tynebor、Theresa M. Williams、Peter J. Felock、Jessica A. Flynn、Ming-Tain Lai、Yuexia Liang、Georgia McGaughey、Meiquing Liu、Mike Miller、Gregory Moyer、Vandna Munshi、Rebecca Perlow-Poehnelt、Sridhar Prasad、Rosa Sanchez、Maricel Torrent、Joseph P. Vacca、Bang-Lin Wan、Youwei Yan

  DOI：10.1016/j.bmcl.2008.03.064

  日期：2008.5

  Using a combination of traditional Medicinal Chemistry/SAR analysis, crystallography, and molecular modeling, we have designed and synthesized a series of novel, highly potent NNRTIs that possess broad antiviral activity against a number of key clinical mutations. (C) 2008 Elsevier Ltd. All rights reserved.