2-(4-fluorophenyl)-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]morpholine

• ChemBase编号: 748668
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c(noc1C(C)C)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)c1noc(n1)C(C)C
• InChI: InChI=1S/C15H18FN3O2/c1-10(2)14-17-15(18-21-14)19-7-8-20-13(9-19)11-3-5-12(16)6-4-11/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: RGVJEHOIAWBSSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.513129
• LogD (pH = 7.4): 3.51313
• Log P: 3.51313
• 摩尔折射率: 78.2645 cm^3
• 极化性: 28.662743 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: 1.76
• LOG S: -2.83
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3