ethyl (7-nitro-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)acetate | 573658-31-8

• 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: ethyl (7-nitro-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)acetate
• 英文别名: ethyl (7-nitro-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-yl)acetate；ethyl (7-nitro-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-acetate；ethyl 2-(7-nitro-3-oxo-4H-1,4-benzoxazin-2-yl)acetate
• CAS: 573658-31-8
• 化学式: C₁₂H₁₂N₂O₆
• 分子量: 280.237
• InChiKey: SVLHLZQHPHIEMJ-UHFFFAOYSA-N

物化性质

• 熔点：
  172 °C
• 沸点：
  472.6±45.0 °C(predicted)
• 密度：
  1.362±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  ethyl (7-nitro-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)acetate 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 以35%的产率得到(7-Amino-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-acetic acid ethyl ester
  参考文献：
  名称：

  Synthesis, antimicrobial activity and QSARs of new benzoxazine-3-ones

  摘要：

  New ethyl 3,4-dihydro-3-oxo-4,6,7-trisubstituted-2H-1,4-benzoxazine-2-acetate derivatives were synthesized and their structures were elucidated by IR, H-1 NMR and mass spectral data. Antimicrobial activity of the compounds was investigated by using the method of twofold serial dilution technique against different Gram-positive, Gram-negative bacteria and some Candida species in comparison to standard drugs. Microbiological results indicated that the synthesized compounds possessed a broad spectrum of activity having MIC values of 6.25-100 mu g/ml against the tested microorganisms. The QSAR analysis of a set of these compounds tested for growth inhibitory activity against Candida krusei was performed by using the computer-assisted multiple regression procedure. The activity contributions for substituent effects of these compounds were determined from the correlation equation for predictions of the lead optimization. (c) 2006 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2006.06.011
• 作为产物：
  描述：

  富马酸单乙酯 在 氯化亚砜 、 碳酸氢钠 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 乙醇 、 苯 为溶剂， 反应 30.0h， 生成 ethyl (7-nitro-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)acetate
  参考文献：
  名称：

  Synthesis, antimicrobial activity and QSARs of new benzoxazine-3-ones

  摘要：

  New ethyl 3,4-dihydro-3-oxo-4,6,7-trisubstituted-2H-1,4-benzoxazine-2-acetate derivatives were synthesized and their structures were elucidated by IR, H-1 NMR and mass spectral data. Antimicrobial activity of the compounds was investigated by using the method of twofold serial dilution technique against different Gram-positive, Gram-negative bacteria and some Candida species in comparison to standard drugs. Microbiological results indicated that the synthesized compounds possessed a broad spectrum of activity having MIC values of 6.25-100 mu g/ml against the tested microorganisms. The QSAR analysis of a set of these compounds tested for growth inhibitory activity against Candida krusei was performed by using the computer-assisted multiple regression procedure. The activity contributions for substituent effects of these compounds were determined from the correlation equation for predictions of the lead optimization. (c) 2006 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2006.06.011

文献信息

• HETEROCYCLIC COMPOUND
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20160229814A1

  公开（公告）日：2016-08-11

  The present invention provides a heterocyclic compound having an RORγt inhibitory action. The present invention relates to a compound represented by the formula (I): wherein Ar is a the partial structure (1) to the partial structure (5), Q is a bivalent group selected from the group consisting of (Ia)-(If), and B is a ring optionally having substituent(s), or a salt thereof.

  本发明提供了一种具有RORγt抑制作用的杂环化合物。本发明涉及一种由式(I)表示的化合物：其中Ar是部分结构(1)到部分结构(5)，Q是从(Ia)-(If)组成的双价基团，B是一个环，可以具有取代基，或其盐。
• Yalcin, Ismail; Tekiner, Betul P.; Oren, Ilkay Yildiz, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2003, vol. 42, # 4, p. 905 - 909
  作者：Yalcin, Ismail、Tekiner, Betul P.、Oren, Ilkay Yildiz、Arpaci, Ozlem Temiz、Aki-Saner, Esin、Altanlar, Nurten

  DOI：——

  日期：——
• Synthesis, antimicrobial activity and QSARs of new benzoxazine-3-ones
  作者：S. Alper-Hayta、E. Akı-Sener、B. Tekiner-Gulbas、I. Yıldız、O. Temiz-Arpacı、I. Yalcın、N. Altanlar

  DOI：10.1016/j.ejmech.2006.06.011

  日期：2006.12

  New ethyl 3,4-dihydro-3-oxo-4,6,7-trisubstituted-2H-1,4-benzoxazine-2-acetate derivatives were synthesized and their structures were elucidated by IR, H-1 NMR and mass spectral data. Antimicrobial activity of the compounds was investigated by using the method of twofold serial dilution technique against different Gram-positive, Gram-negative bacteria and some Candida species in comparison to standard drugs. Microbiological results indicated that the synthesized compounds possessed a broad spectrum of activity having MIC values of 6.25-100 mu g/ml against the tested microorganisms. The QSAR analysis of a set of these compounds tested for growth inhibitory activity against Candida krusei was performed by using the computer-assisted multiple regression procedure. The activity contributions for substituent effects of these compounds were determined from the correlation equation for predictions of the lead optimization. (c) 2006 Elsevier Masson SAS. All rights reserved.