2-(morpholin-2-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}acetamide

• ChemBase编号: 357758
• 分子式: C14H17F3N2O3
• 平均质量: 318.2915896
• 单一同位素质量: 318.11912707
• SMILES: C(Oc1ccc(CNC(=O)CC2OCCNC2)cc1)(F)(F)F
• Canonical SMILES: O=C(CC1OCCNC1)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3/c15-14(16,17)22-11-3-1-10(2-4-11)8-19-13(20)7-12-9-18-5-6-21-12/h1-4,12,18H,5-9H2,(H,19,20)
• InChIKey: XEQIBERBOPWADO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687549
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.830998
• LogD (pH = 7.4): 0.85782987
• Log P: 1.9357023
• 摩尔折射率: 68.6239 cm^3
• 极化性: 27.828367 Å^3
• 极化表面积: 59.59 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: 2
• Log P: 0.59
• LOG S: -2.02
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6