2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)acetamide

• ChemBase编号: 818172
• 分子式: C14H17F3N2O2
• 平均质量: 302.2921896
• 单一同位素质量: 302.12421245
• SMILES: C(c1cc(CC2OCCN(CC(=O)N)C2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)11-3-1-2-10(6-11)7-12-8-19(4-5-21-12)9-13(18)20/h1-3,6,12H,4-5,7-9H2,(H2,18,20)
• InChIKey: TXBIYECJSDFBAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)acetamide
• IUPAC传统名: 2-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholin-4-yl)acetamide
• 别名: 2-{2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.129906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.243651
• LogD (pH = 7.4): 1.5867419
• Log P: 1.5934596
• 摩尔折射率: 71.9809 cm^3
• 极化性: 26.98888 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 1.4
• LOG S: -2.6
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5