5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 620658
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: n1c(n[nH]c1CCc1c(onc1C)C)C1CCOCC1
• Canonical SMILES: Cc1onc(c1CCc1[nH]nc(n1)C1CCOCC1)C
• InChI: InChI=1S/C14H20N4O2/c1-9-12(10(2)20-18-9)3-4-13-15-14(17-16-13)11-5-7-19-8-6-11/h11H,3-8H2,1-2H3,(H,15,16,17)
• InChIKey: QJSLINISYMORLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5-(oxan-4-yl)-2H-1,2,4-triazole
• 别名: 5-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7078853
• LogD (pH = 7.4): 1.7081333
• Log P: 1.7086409
• 摩尔折射率: 77.2414 cm^3
• 极化性: 28.02625 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.327695

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.77
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 4