4-(3-phenyl-1,2,4-oxadiazol-5-yl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 471251
• 分子式: C13H12F3N3O2
• 平均质量: 299.2484896
• 单一同位素质量: 299.0881613
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)onc1c1ccccc1
• Canonical SMILES: FC(C1OCCN(C1)c1onc(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C13H12F3N3O2/c14-13(15,16)10-8-19(6-7-20-10)12-17-11(18-21-12)9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: HLHWBZRALOXRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7545264
• LogD (pH = 7.4): 3.7545278
• Log P: 3.7545278
• 摩尔折射率: 80.1819 cm^3
• 极化性: 25.431852 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 2.07
• LOG S: -3.15
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3