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

• ChemBase编号: 516044
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(onc1CC1CN(c2ncncc2)CCO1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1onc(n1)CC1OCCN(C1)c1ccncn1
• InChI: InChI=1S/C16H16N6O2/c1-2-5-18-13(3-1)16-20-14(21-24-16)9-12-10-22(7-8-23-12)15-4-6-17-11-19-15/h1-6,11-12H,7-10H2
• InChIKey: MGCIMBMMKREPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7907747
• LogD (pH = 7.4): 1.965692
• Log P: 1.9685001
• 摩尔折射率: 98.2206 cm^3
• 极化性: 32.898983 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.36
• LOG S: -3.01
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4