4-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}morpholine

• ChemBase编号: 710018
• 分子式: C11H17N3O3
• 平均质量: 239.27098
• 单一同位素质量: 239.12699142
• SMILES: n1c(noc1CN1CCOCC1)C1COCC1
• Canonical SMILES: O1CCN(CC1)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H17N3O3/c1-4-16-8-9(1)11-12-10(17-13-11)7-14-2-5-15-6-3-14/h9H,1-8H2
• InChIKey: HHFDLJCAPUQAMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.06779651
• LogD (pH = 7.4): 0.140356
• Log P: 0.14136411
• 摩尔折射率: 62.2384 cm^3
• 极化性: 23.468845 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: -0.53
• LOG S: 0.52
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 3