1-ethyl-3-(oxan-4-yl)-5-(5-phenyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 524509
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(nc(nn1CC)C1CCOCC1)c1noc(c1)c1ccccc1
• Canonical SMILES: CCn1nc(nc1c1noc(c1)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C18H20N4O2/c1-2-22-18(19-17(20-22)14-8-10-23-11-9-14)15-12-16(24-21-15)13-6-4-3-5-7-13/h3-7,12,14H,2,8-11H2,1H3
• InChIKey: UKPXUWKEUSTGQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(oxan-4-yl)-5-(5-phenyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(oxan-4-yl)-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,4-triazole
• 别名: 1-ethyl-5-(5-phenylisoxazol-3-yl)-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: 0
• LogD (pH = 5.5): 3.2734344
• LogD (pH = 7.4): 3.273437
• Log P: 3.273437
• 摩尔折射率: 113.4445 cm^3
• 极化性: 36.17561 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.52
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4