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

• ChemBase编号: 631187
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1C)C)c1c(C)cccc1
• Canonical SMILES: Cc1nc(n(n1)Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C16H18N4O/c1-10-7-5-6-8-14(10)16-18-15(11(2)21-16)9-20-13(4)17-12(3)19-20/h5-8H,9H2,1-4H3
• InChIKey: FDIFPJMKACSKGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3,5-dimethyl-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): 2.9850757
• LogD (pH = 7.4): 2.9859157
• Log P: 2.9859264
• 摩尔折射率: 103.2929 cm^3
• 极化性: 30.914454 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: 2.48
• LOG S: -3.38
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3