N-{3-hydroxy-4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}acetamide

• ChemBase编号: 336887
• 分子式: C14H15F3N2O4
• 平均质量: 332.2751096
• 单一同位素质量: 332.09839163
• SMILES: C(=O)(c1c(cc(NC(=O)C)cc1)O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)O)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O4/c1-8(20)18-9-2-3-10(11(21)6-9)13(22)19-4-5-23-12(7-19)14(15,16)17/h2-3,6,12,21H,4-5,7H2,1H3,(H,18,20)
• InChIKey: HZBVKKOYEZXDJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{3-hydroxy-4-[2-(trifluoromethyl)morpholine-4-carbonyl]phenyl}acetamide
• 别名: N-(3-hydroxy-4-{[2-(trifluoromethyl)morpholin-4-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.86226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6498785
• LogD (pH = 7.4): 1.5241741
• Log P: 1.6517462
• 摩尔折射率: 75.9685 cm^3
• 极化性: 27.400791 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.21
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3