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

• ChemBase编号: 497450
• 分子式: C13H14F4N2O2
• 平均质量: 306.2560728
• 单一同位素质量: 306.09914058
• SMILES: C(c1cc(NC(=O)CC2NCCOC2)cc(c1)F)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(F)cc(c1)C(F)(F)F)CC1NCCOC1
• InChI: InChI=1S/C13H14F4N2O2/c14-9-3-8(13(15,16)17)4-10(5-9)19-12(20)6-11-7-21-2-1-18-11/h3-5,11,18H,1-2,6-7H2,(H,19,20)
• InChIKey: YOXGYPNFFXCHBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(morpholin-3-yl)acetamide
• IUPAC传统名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(morpholin-3-yl)acetamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.391486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4702351
• LogD (pH = 7.4): 1.2462505
• Log P: 1.8182365
• 摩尔折射率: 68.6895 cm^3
• 极化性: 25.090702 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.69
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3