1-(5-甲基-1,2-恶唑-3-基)-3-苯基脲 | 16279-38-2

• 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: 1-(5-甲基-1,2-恶唑-3-基)-3-苯基脲
• 英文名称: 1-(5-methyl-3-isoxazolyl)-3-phenylurea
• 英文别名: 1-(5-methyl-isoxazol-3-yl)-3-phenyl-urea；N-(5-methyl-3-isoxazolyl)-N'-phenyl-urea；N-<5-Methyl-isoxazolyl-(3)>-N'-phenylharnstoff；1-(5-Methylisoxazol-3-yl)-3-phenylurea；1-(5-methyl-1,2-oxazol-3-yl)-3-phenylurea
• CAS: 16279-38-2
• 化学式: C₁₁H₁₁N₃O₂
• mdl: MFCD00453521
• 分子量: 217.227
• InChiKey: HFJMOHJJEZDMGV-UHFFFAOYSA-N

物化性质

• 熔点：
  180 °C
• 沸点：
  282.4±28.0 °C(Predicted)
• 密度：
  1.339±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  67.2
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  1-(5-甲基-1,2-恶唑-3-基)-3-苯基脲 在 碘 作用下， 以 乙醇 为溶剂， 以70%的产率得到(Z)-N-(6-methyl-2H-isoxazolo[2,3-b][1,2,4]oxadiazol-2-ylidene)aniline
  参考文献：
  名称：

  Design, synthesis, and antimicrobial activity of novel spiroisoxazolo[2,3-b][1,2,4]thiadiazole-2,2′-thiazolidine- 4′-ones and spiroisoxazolo[2,3-b][1,2,4]oxadiazole-2, 2′-thiazolidine-4′-ones

  摘要：

  A new synthetic strategy for the synthesis of novel 6-methyl-3'-aryl spiro[isoxazolo[2,3-b][1,2,4]thiadiazole-2,2'-thiazolidin]-4'-ones (9a-9e) and 6-methyl-3'-aryl spiro[isoxazolo[2,3-b][1,2,4]oxadiazole-2,2'-thiazolidin]-4'-ones (12a-12e) analogs is described. These compounds showed significant antimicrobial activity against all the standard strains.[GRAPHICS].

  DOI：

  10.1080/17415993.2012.703671
• 作为产物：
  描述：

  3-氨基-5-甲基异恶唑 、 异氰酸苯酯 以 甲苯 为溶剂， 反应 0.02h， 生成 1-(5-甲基-1,2-恶唑-3-基)-3-苯基脲
  参考文献：
  名称：

  Rajanarendar; Ramu; Srinivas, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 8, p. 1784 - 1786

  摘要：

  DOI：

文献信息

• HEPATITIS B ANTIVIRAL AGENTS
  申请人：Enanta Pharmaceuticals, Inc.

  公开号：US20170022150A1

  公开（公告）日：2017-01-26

  The present invention discloses compounds of Formula (I), or pharmaceutically acceptable salts, esters, or prodrugs thereof: X-A 1 -Y-A 2 -Z-L-R  (I) which inhibit the protein(s) encoded by hepatitis B virus (HBV) or interfere with the function of the HBV life cycle of the hepatitis B virus and are also useful as antiviral agents. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from HBV infection. The invention also relates to methods of treating an HBV infection in a subject by administering a pharmaceutical composition comprising the compounds of the present invention.

  本发明揭示了化合物的化学式（I），或其药学上可接受的盐、酯或前药：X-A1-Y-A2-Z-L-R（I），这些化合物抑制由乙型肝炎病毒（HBV）编码的蛋白质或干扰乙型肝炎病毒的生命周期功能，并且还可用作抗病毒剂。本发明还涉及包括上述化合物的药物组合物，用于给患有HBV感染的受试者进行治疗。该发明还涉及通过给予包含本发明化合物的药物组合物来治疗受试者的HBV感染的方法。
• A Simple Transformation of 1‐(Isoxazol‐3‐yl)ureas to 5‐(2‐oxoalkyl)‐2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐ones through Base‐Promoted Boulton‐Katritzky Rearrangement
  作者：Jisheng Liu、Chen Chen、Rajendraprasad Kotagiri、Wenqiang Yang、Qian Cai

  DOI：10.1002/adsc.201801357

  日期：2019.2

  2,4‐Dihydro‐3H‐1,2,4‐triazol‐3‐ones are a class of biologically important heterocycles. A novel and simple synthesis of such structures is developed. The method is through a base‐promoted Boulton‐Katritzky‐type rearrangement of 1‐(isoxazol‐3‐yl)ureas and is highly efficient for the formation of 2,4‐dihydro‐3H‐1,2,4‐triazol‐3‐ones.

  2,4-二氢-3H -1,2,4-三唑-3-酮是一类重要的生物杂环。开发了这种结构的新颖和简单的合成。该方法是通过碱促进的1-（异恶唑-3-基）脲的Boulton-Katritzky型重排而形成的，对于形成2,4-二氢-3H -3,1,2,4-三唑-3的形成非常有效-那些。
• Rajanarendar; Ramu; Srinivas, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2004, vol. 43, # 8, p. 1784 - 1786
  作者：Rajanarendar、Ramu、Srinivas

  DOI：——

  日期：——
• EP1559715A4
  申请人：——

  公开号：EP1559715A4

  公开（公告）日：2006-03-29
• Hepatitis B Antiviral Agents
  申请人：Enanta Pharmaceuticals, Inc.

  公开号：US20160332996A1

  公开（公告）日：2016-11-17

  The present invention discloses compounds of Formula (I), or pharmaceutically acceptable salts, esters, or prodrugs thereof: X-A-Y—Z-L-R 1 (I) which inhibit the protein(s) encoded by hepatitis B virus (HBV) or interfere with the function of the HBV life cycle of the hepatitis B virus and are also useful as antiviral agents. The present invention further relates to pharmaceutical compositions comprising the aforementioned compounds for administration to a subject suffering from HBV infection. The invention also relates to methods of treating an HBV infection in a subject by administering a pharmaceutical composition comprising the compounds of the present invention.