N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(morpholin-2-yl)acetamide

• ChemBase编号: 564012
• 分子式: C14H16F4N2O2
• 平均质量: 320.2826528
• 单一同位素质量: 320.11479064
• SMILES: C(c1cc(cc(c1)CNC(=O)CC1OCCNC1)F)(F)(F)F
• Canonical SMILES: O=C(CC1OCCNC1)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F4N2O2/c15-11-4-9(3-10(5-11)14(16,17)18)7-20-13(21)6-12-8-19-1-2-22-12/h3-5,12,19H,1-2,6-8H2,(H,20,21)
• InChIKey: OUGHFPASNGGYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(morpholin-2-yl)acetamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-(morpholin-2-yl)acetamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-2-morpholin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.116991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2415586
• LogD (pH = 7.4): 0.44726872
• Log P: 1.5251411
• 摩尔折射率: 71.7437 cm^3
• 极化性: 26.893942 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 0.1
• LOG S: -2.93
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5