(2H3)oxiran-2-yl(2H2)methyl (9Z,12Z)-octadeca-9,12-dienoate

• ChemBase编号: 169746
• 分子式: C21H36O3
• 平均质量: 336.50874
• 单一同位素质量: 336.26644501
• SMILES: C(=C\C/C=C\CCCCCCCC(=O)OCC1OC1)\CCCCC
• Canonical SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
• InChI: InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-
• InChIKey: LOGTZDQTPQYKEN-HZJYTTRNSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₃)oxiran-2-yl(^2H₂)methyl (9Z,12Z)-octadeca-9,12-dienoate
• IUPAC传统名: (^2H₃)oxiran-2-yl(^2H₂)methyl (9Z,12Z)-octadeca-9,12-dienoate
• 别名: (9Z,12Z)-9,12-Octadecadienoic Acid 2-Oxiranylmethyl Ester-d5; Linoleic Acid 2,3-Epoxypropyl Ester-d5; 2,3-Epoxypropyl Linoleate-d5; Linoleic Acid Glycidyl Ester-d5; Glycidyl Linoleate-d5

登记号

• PubChem SID: 162263878
• PubChem CID: 71317139

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.4090376
• LogD (pH = 7.4): 6.4090376
• Log P: 6.4090376
• 摩尔折射率: 102.0326 cm^3
• 极化性: 39.65994 Å^3
• 极化表面积: 38.83 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Oil

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - G615722

Potential inhibitor of Monoacylglycerol Lipase.

参考文献

• Cisneros, J., et al.: J. Med. Chem., 50, 5012 (2007)