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

• ChemBase编号: 565984
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: c1(nc(c(o1)C)Cn1ncnc1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1Cn1cncn1)c1ccccc1C
• InChI: InChI=1S/C14H14N4O/c1-10-5-3-4-6-12(10)14-17-13(11(2)19-14)7-18-9-15-8-16-18/h3-6,8-9H,7H2,1-2H3
• InChIKey: ZGVHLLLZGORUDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 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): 2.1999552
• LogD (pH = 7.4): 2.200173
• Log P: 2.2001755
• 摩尔折射率: 94.2278 cm^3
• 极化性: 27.39078 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: 2.18
• LOG S: -2.92
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3