4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 585435
• 分子式: C11H14F3N3O2
• 平均质量: 277.2429696
• 单一同位素质量: 277.10381136
• SMILES: c1(nnc(o1)CN1CC(C(F)(F)F)OCC1)C1CC1
• Canonical SMILES: FC(C1OCCN(C1)Cc1nnc(o1)C1CC1)(F)F
• InChI: InChI=1S/C11H14F3N3O2/c12-11(13,14)8-5-17(3-4-18-8)6-9-15-16-10(19-9)7-1-2-7/h7-8H,1-6H2
• InChIKey: PPZOHNJPFXUJGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6521406
• LogD (pH = 7.4): 0.6682631
• Log P: 0.6684726
• 摩尔折射率: 60.888 cm^3
• 极化性: 22.28509 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -0.89
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4