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

• ChemBase编号: 690571
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: n1c(N2CC(c3ccc(cc3)F)OCC2)onc1c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H16FN3O2/c19-15-8-6-13(7-9-15)16-12-22(10-11-23-16)18-20-17(21-24-18)14-4-2-1-3-5-14/h1-9,16H,10-12H2
• InChIKey: KYJULPUAIREXJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6801276
• LogD (pH = 7.4): 4.680129
• Log P: 4.680129
• 摩尔折射率: 99.5608 cm^3
• 极化性: 33.43426 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: 3.07
• LOG S: -4.19
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3