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

• ChemBase编号: 572840
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: n1(nnc(c1)c1c(c2occc2)cccc1)C(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(n1nnc(c1)c1ccccc1c1ccco1)C
• InChI: InChI=1S/C19H18N4O2/c1-3-14-11-19(25-21-14)13(2)23-12-17(20-22-23)15-7-4-5-8-16(15)18-9-6-10-24-18/h4-13H,3H2,1-2H3
• InChIKey: NOBCMNQFKYLWDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-4-[2-(furan-2-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-4-[2-(furan-2-yl)phenyl]-1,2,3-triazole
• 别名: 1-[1-(3-ethylisoxazol-5-yl)ethyl]-4-[2-(2-furyl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.01826
• LogD (pH = 7.4): 4.018278
• Log P: 4.0182786
• 摩尔折射率: 105.179 cm^3
• 极化性: 37.825867 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.17
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5