2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide

• ChemBase编号: 795493
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: C(C1CN(Cc2ccc(OCC(=O)N)cc2)CCO1)(F)(F)F
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c15-14(16,17)12-8-19(5-6-21-12)7-10-1-3-11(4-2-10)22-9-13(18)20/h1-4,12H,5-9H2,(H2,18,20)
• InChIKey: AEIGNBPZMJCYTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide
• 别名: 2-(4-{[2-(trifluoromethyl)morpholin-4-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.339131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81702584
• LogD (pH = 7.4): 1.2159524
• Log P: 1.2243749
• 摩尔折射率: 73.1655 cm^3
• 极化性: 27.826162 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.23
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6