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

• ChemBase编号: 740658
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1(c2nc(no2)C)cc(oc1)CN1CCOCC1
• Canonical SMILES: Cc1noc(n1)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C12H15N3O3/c1-9-13-12(18-14-9)10-6-11(17-8-10)7-15-2-4-16-5-3-15/h6,8H,2-5,7H2,1H3
• InChIKey: PVJWHMILGMXRSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2521412
• LogD (pH = 7.4): 1.0238445
• Log P: 1.0519646
• 摩尔折射率: 76.4082 cm^3
• 极化性: 25.093449 Å^3
• 极化表面积: 64.53 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: 0.08
• LOG S: -0.08
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 3