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

• ChemBase编号: 843093
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(nc(no1)C)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1noc(n1)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C13H16N4O2/c1-10-15-13(19-16-10)12(11-3-2-4-14-9-11)17-5-7-18-8-6-17/h2-4,9,12H,5-8H2,1H3
• InChIKey: ZXTPIGDALJGNEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73819965
• LogD (pH = 7.4): 0.77767247
• Log P: 0.7781972
• 摩尔折射率: 70.4437 cm^3
• 极化性: 26.615576 Å^3
• 极化表面积: 64.28 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: 0.58
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3