methyl 6-(3-(4-fluoro-2-methylphenyl)thioureido)-2-(3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamido)hexanoate | 1310488-36-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: methyl 6-(3-(4-fluoro-2-methylphenyl)thioureido)-2-(3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamido)hexanoate
• 英文别名: methyl (2S)-6-[(4-fluoro-2-methylphenyl)carbamothioylamino]-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]hexanoate
• CAS: 1310488-36-8
• 化学式: C₂₆H₃₀FN₅O₄S
• 分子量: 527.62
• InChiKey: KXRHMXDLHZNDEP-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  153
• 氢给体数：
  4
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  methyl 6-(3-(4-fluoro-2-methylphenyl)thioureido)-2-(3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamido)hexanoate 在 lithium hydroxide 、 盐酸 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 24.0h， 以92%的产率得到6-(3-(4-fluoro-2-methylphenyl)thioureido)-2-(3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamido)hexanoic acid
  参考文献：
  名称：

  Urea/thiourea derivatives of quinazolinone–lysine conjugates: Synthesis and structure–activity relationships of a new series of antimicrobials

  摘要：

  Synthesis of a series of urea/thiourea/acetamide/sulphonamide derivatives of quinazolinones conjugated lysine has been reported. Structures of the products have been determined by standard spectroscopical studies. All the compounds have been screened for their antibacterial studies and structure activity relationship has been developed. The activity profile revealed that the compounds containing urea and thiourea functionalities along with fluoro group have exerted a highly potent activity. Thus, the title compounds represent a novel class of potent antimicrobial agents. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.03.041
• 作为产物：
  描述：

  3-(4-氧代-3,4-二氢-2-喹唑啉)-丙酸 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 9.0h， 生成 methyl 6-(3-(4-fluoro-2-methylphenyl)thioureido)-2-(3-(4-oxo-3,4-dihydroquinazolin-2-yl)propanamido)hexanoate
  参考文献：
  名称：

  Urea/thiourea derivatives of quinazolinone–lysine conjugates: Synthesis and structure–activity relationships of a new series of antimicrobials

  摘要：

  Synthesis of a series of urea/thiourea/acetamide/sulphonamide derivatives of quinazolinones conjugated lysine has been reported. Structures of the products have been determined by standard spectroscopical studies. All the compounds have been screened for their antibacterial studies and structure activity relationship has been developed. The activity profile revealed that the compounds containing urea and thiourea functionalities along with fluoro group have exerted a highly potent activity. Thus, the title compounds represent a novel class of potent antimicrobial agents. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.03.041

文献信息

• Urea/thiourea derivatives of quinazolinone–lysine conjugates: Synthesis and structure–activity relationships of a new series of antimicrobials
  作者：G.P. Suresha、R. Suhas、Wethroe Kapfo、D. Channe Gowda

  DOI：10.1016/j.ejmech.2011.03.041

  日期：2011.6

  Synthesis of a series of urea/thiourea/acetamide/sulphonamide derivatives of quinazolinones conjugated lysine has been reported. Structures of the products have been determined by standard spectroscopical studies. All the compounds have been screened for their antibacterial studies and structure activity relationship has been developed. The activity profile revealed that the compounds containing urea and thiourea functionalities along with fluoro group have exerted a highly potent activity. Thus, the title compounds represent a novel class of potent antimicrobial agents. (C) 2011 Elsevier Masson SAS. All rights reserved.