3-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 567991
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c2c(onc2)C)nc(nn1CCc1ccccc1)COCC
• Canonical SMILES: CCOCc1nn(c(n1)c1cnoc1C)CCc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-3-22-12-16-19-17(15-11-18-23-13(15)2)21(20-16)10-9-14-7-5-4-6-8-14/h4-8,11H,3,9-10,12H2,1-2H3
• InChIKey: UKERCLYYENJUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(ethoxymethyl)-5-(5-methyl-1,2-oxazol-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-(ethoxymethyl)-5-(5-methylisoxazol-4-yl)-1-(2-phenylethyl)-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): 2.9765825
• LogD (pH = 7.4): 2.9765859
• Log P: 2.9765859
• 摩尔折射率: 111.0228 cm^3
• 极化性: 33.61988 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.8
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 7