N-(4-氟-3-硝基-苯基)-2,2-二甲基-丙酰胺 | 543708-58-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: N-(4-氟-3-硝基-苯基)-2,2-二甲基-丙酰胺
• 英文名称: (4-fluoro-3-nitrophenyl)carbamic acid tert butyl ester
• 英文别名: N-(4-fluoro-3-nitrophenyl)-2,2-dimethyl-propanamide；N-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropanamide
• CAS: 543708-58-3
• 化学式: C₁₁H₁₃FN₂O₃
• mdl: MFCD03374892
• 分子量: 240.234
• InChiKey: UNFBMIXQNNHAKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.363
• 拓扑面积：
  74.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(4-氟-3-硝基-苯基)-2,2-二甲基-丙酰胺 在 5percent Pt/C 吡啶 、 盐酸 、 4-二甲氨基吡啶 、 lithium hydroxide 、 sodium hydroxide 、 氰化钠 、 氢气 、 sodium hydride 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 乙醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 88.75h， 生成 Thiophene-2-carboxylic acid {1-hydroxy-3-[1-hydroxy-eth-(Z)-ylidene]-2-oxo-2,3-dihydro-1H-indol-6-yl}-amide
  参考文献：
  名称：

  Use of a Pharmacophore Model To Discover a New Class of Influenza Endonuclease Inhibitors

  摘要：

  Data from both our own and literature studies of the biochemistry and inhibition of influenza virus endonuclease was combined with data on the mechanism of action and the likely active site mechanism to propose a pharmacophore. The pharmacophore was used to design a novel structural class of inhibitors, some of which were found to have activities similar to that of known influenza endonuclease inhibitors and were also antiviral in cell culture.

  DOI：

  10.1021/jm020334u
• 作为产物：
  描述：

  二碳酸二叔丁酯 、 4-氟-3-硝基苯胺 以 四氢呋喃 为溶剂， 以96%的产率得到N-(4-氟-3-硝基-苯基)-2,2-二甲基-丙酰胺
  参考文献：
  名称：

  Use of a Pharmacophore Model To Discover a New Class of Influenza Endonuclease Inhibitors

  摘要：

  Data from both our own and literature studies of the biochemistry and inhibition of influenza virus endonuclease was combined with data on the mechanism of action and the likely active site mechanism to propose a pharmacophore. The pharmacophore was used to design a novel structural class of inhibitors, some of which were found to have activities similar to that of known influenza endonuclease inhibitors and were also antiviral in cell culture.

  DOI：

  10.1021/jm020334u

文献信息

• [EN] BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF<br/>[FR] DERIVES DE BENZIMIDAZOLE, COMPOSITIONS LES CONTENANT, LEUR PREPARATION ET LEURS UTILISATIONS
  申请人：ASTRAZENECA AB

  公开号：WO2004108712A1

  公开（公告）日：2004-12-16

  Compounds of formula (I) or pharmaceutically acceptable salts thereof: wherein R1, R2, R3, R4 and Z are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  化合物的公式（I）或其药用盐：其中R1、R2、R3、R4和Z的定义如规范中所述，以及包括这些化合物的盐和药物组合物已经准备好。它们在治疗中很有用，特别是在疼痛管理中。
• Benzimidazole derivatives, compositions containing them, preparation thereof and uses thereof
  申请人：Liu Zipingé

  公开号：US20060205802A1

  公开（公告）日：2006-09-14

  Compounds of formula (I) or pharmaceutically acceptable salts thereof: wherein R1, R2, R3, R4 and Z are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  化合物的公式(I)，或其药学上可接受的盐：其中R1、R2、R3、R4和Z的定义如规范所述，同时制备了包括化合物的盐和药物组合物。它们在治疗中有用，特别是在疼痛管理方面。
• Benzimidazole Derivatives, Compositions Containing Them, Preparation Thereof and Uses Thereof
  申请人：Liu Ziping

  公开号：US20090111865A1

  公开（公告）日：2009-04-30

  Compounds of formula I or pharmaceutically acceptable salts thereof: wherein R 1 , R 2 , R 3 , R 4 and Z are as defined in the specification as well as salts and pharmaceutical compositions including the compounds are prepared. They are useful in therapy, in particular in the management of pain.

  化学式I的化合物或其药学上可接受的盐：其中R1、R2、R3、R4和Z的定义如说明书中所定义的那样，还制备了包括这些化合物的盐和药物组合物。它们在治疗中有用，特别是在疼痛管理方面。
• WO2007/91950
  申请人：——

  公开号：——

  公开（公告）日：——
• BENZIMIDAZOLE DERIVATIVES, COMPOSITIONS CONTAINING THEM, PREPARATION THEREOF AND USES THEREOF
  申请人：AstraZeneca AB

  公开号：EP1636214A1

  公开（公告）日：2006-03-22