3-methyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 728092
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C)c1c(C)cccc1
• Canonical SMILES: Cc1ncn(n1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C15H16N4O/c1-10-6-4-5-7-13(10)15-17-14(11(2)20-15)8-19-9-16-12(3)18-19/h4-7,9H,8H2,1-3H3
• InChIKey: WQXRALAHQMFLLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-methyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-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): 2.747868
• LogD (pH = 7.4): 2.7480576
• Log P: 2.74806
• 摩尔折射率: 98.8522 cm^3
• 极化性: 29.152435 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.06
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3