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

• ChemBase编号: 453460
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(onc1CC1CN(c2ncccn2)CCO1)c1ncccc1
• Canonical SMILES: c1cnc(nc1)N1CCOC(C1)Cc1noc(n1)c1ccccn1
• InChI: InChI=1S/C16H16N6O2/c1-2-5-17-13(4-1)15-20-14(21-24-15)10-12-11-22(8-9-23-12)16-18-6-3-7-19-16/h1-7,12H,8-11H2
• InChIKey: PVOYFYHWIOFCDW-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-2-yl)morpholine
• IUPAC传统名: 2-{[5-(pyridin-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(pyrimidin-2-yl)morpholine
• 别名: 2-[(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)methyl]-4-pyrimidin-2-ylmorpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.007291
• LogD (pH = 7.4): 2.0092585
• Log P: 2.0092835
• 摩尔折射率: 97.8531 cm^3
• 极化性: 32.903206 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: 1.38
• LOG S: -2.43
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 4