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

• ChemBase编号: 396458
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(c2ncoc2C)n(ncn1)CCc1ccccc1
• Canonical SMILES: Cc1ocnc1c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C14H14N4O/c1-11-13(16-10-19-11)14-15-9-17-18(14)8-7-12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3
• InChIKey: RYDFPVXCJVJDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-1,3-oxazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(5-methyl-1,3-oxazol-4-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-(5-methyl-1,3-oxazol-4-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2797887
• LogD (pH = 7.4): 2.2797937
• Log P: 2.2797937
• 摩尔折射率: 94.0918 cm^3
• 极化性: 27.403336 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.87
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4