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

• ChemBase编号: 794359
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1c(noc1CC)CC1CN(c2ncncc2)CCO1
• Canonical SMILES: CCc1onc(n1)CC1OCCN(C1)c1ccncn1
• InChI: InChI=1S/C13H17N5O2/c1-2-13-16-11(17-20-13)7-10-8-18(5-6-19-10)12-3-4-14-9-15-12/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: NBVAVULLUXAEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.443059
• LogD (pH = 7.4): 1.6179763
• Log P: 1.6207844
• 摩尔折射率: 74.7155 cm^3
• 极化性: 27.149755 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: -0.22
• LOG S: -1.74
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4