1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)but-3-en-1-one

• ChemBase编号: 592095
• 分子式: C16H18F3NO2
• 平均质量: 313.3148296
• 单一同位素质量: 313.12896348
• SMILES: C(c1cc(CC2CN(C(=O)CC=C)CCO2)ccc1)(F)(F)F
• Canonical SMILES: C=CCC(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3NO2/c1-2-4-15(21)20-7-8-22-14(11-20)10-12-5-3-6-13(9-12)16(17,18)19/h2-3,5-6,9,14H,1,4,7-8,10-11H2
• InChIKey: YUFMNJQIXBTYGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)but-3-en-1-one
• IUPAC传统名: 1-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)but-3-en-1-one
• 别名: 4-(3-butenoyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9904296
• LogD (pH = 7.4): 2.9904296
• Log P: 2.9904296
• 摩尔折射率: 77.6173 cm^3
• 极化性: 28.909325 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.85
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4