ethyl (2Z)-2-(morpholin-4-yl)-2-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}acetate

• ChemBase编号: 233158
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: C(=N\Nc1c(C(F)(F)F)cccc1)(\N1CCOCC1)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C(=N/Nc1ccccc1C(F)(F)F)/N1CCOCC1
• InChI: InChI=1S/C15H18F3N3O3/c1-2-24-14(22)13(21-7-9-23-10-8-21)20-19-12-6-4-3-5-11(12)15(16,17)18/h3-6,19H,2,7-10H2,1H3/b20-13-
• InChIKey: YGLWTMUXBMOKNG-MOSHPQCFSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2Z)-2-(morpholin-4-yl)-2-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}acetate
• IUPAC传统名: ethyl (2Z)-2-(morpholin-4-yl)-2-{2-[2-(trifluoromethyl)phenyl]hydrazin-1-ylidene}acetate
• 别名: ethyl (2Z)-morpholin-4-yl{[2-(trifluoromethyl)phenyl]hydrazono}acetate

登记号

• MDL号: MFCD06655005
• PubChem SID: 164289068
• PubChem CID: 6517601

理论计算性质

• Acid pKa: 13.224132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0362904
• LogD (pH = 7.4): 3.0363028
• Log P: 3.036306
• 摩尔折射率: 82.7558 cm^3
• 极化性: 30.046452 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.283

产品相关信息

• 纯度: 95%