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

• ChemBase编号: 771780
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: n1c(onc1C)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C13H15N3O2/c1-10-14-13(18-15-10)11-2-4-12(5-3-11)16-6-8-17-9-7-16/h2-5H,6-9H2,1H3
• InChIKey: UFTMTOXLEZLUSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2667909
• LogD (pH = 7.4): 2.2667918
• Log P: 2.2667918
• 摩尔折射率: 79.9032 cm^3
• 极化性: 25.946692 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.55
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 2