Benzoxazinone deriv. 6d | 256417-77-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: Benzoxazinone deriv. 6d
• 英文别名: 6-amino-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
• CAS: 256417-77-3
• 化学式: C₁₄H₁₃F₃N₂O₂
• 分子量: 298.265
• InChiKey: MCBQSTBDECWUHM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  64.4
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1H-苯并三唑-1-甲醇 、 Benzoxazinone deriv. 6d 在 sodium tetrahydroborate 作用下， 以 四氢呋喃 为溶剂， 反应 3.0h， 生成 6-Methylamino-4-(3-methyl-but-1-ynyl)-4-trifluoromethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one
  参考文献：
  名称：

  Synthesis and evaluation of benzoxazinones as HIV-1 reverse transcriptase inhibitors. Analogs of Efavirenz (SUSTIVATM)

  摘要：

  Two series of benzoxazinones differing in the aromatic substitution pattern were prepared and evaluated as HIV-1 reverse transcriptase inhibitors. The 5-fluoro (5a-d) and 6-nitro (5e-h) substituted compounds displayed activity comparable or better than Efavirenz, the lead structure of the series. (C) 1999 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00565-x
• 作为产物：
  描述：

  Benzoxazinone deriv. 5h 在 盐酸 、 铁粉 作用下， 以 甲醇 为溶剂， 反应 0.3h， 生成 Benzoxazinone deriv. 6d
  参考文献：
  名称：

  Synthesis and evaluation of benzoxazinones as HIV-1 reverse transcriptase inhibitors. Analogs of Efavirenz (SUSTIVATM)

  摘要：

  Two series of benzoxazinones differing in the aromatic substitution pattern were prepared and evaluated as HIV-1 reverse transcriptase inhibitors. The 5-fluoro (5a-d) and 6-nitro (5e-h) substituted compounds displayed activity comparable or better than Efavirenz, the lead structure of the series. (C) 1999 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00565-x

文献信息

• Synthesis and evaluation of benzoxazinones as HIV-1 reverse transcriptase inhibitors. Analogs of Efavirenz (SUSTIVATM)
  作者：Mona Patel、Robert J. McHugh、Beverly C. Cordova、Ronald M. Klabe、Susan Erickson-Viitanen、George L. Trainor、Soo S. Ko

  DOI：10.1016/s0960-894x(99)00565-x

  日期：1999.11

  Two series of benzoxazinones differing in the aromatic substitution pattern were prepared and evaluated as HIV-1 reverse transcriptase inhibitors. The 5-fluoro (5a-d) and 6-nitro (5e-h) substituted compounds displayed activity comparable or better than Efavirenz, the lead structure of the series. (C) 1999 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.