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

• ChemBase编号: 458724
• 分子式: C18H16N4O
• 平均质量: 304.34584
• 单一同位素质量: 304.13241115
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)Cn1nc(nc1)C
• Canonical SMILES: Cc1ncn(n1)Cc1nc(oc1C)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H16N4O/c1-12-17(10-22-11-19-13(2)21-22)20-18(23-12)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,11H,10H2,1-2H3
• InChIKey: IOOBSGSGZBEMRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-1-{[5-methyl-2-(naphthalen-2-yl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-methyl-1-{[5-methyl-2-(2-naphthyl)-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): 3.2489312
• LogD (pH = 7.4): 3.2491207
• Log P: 3.249123
• 摩尔折射率: 110.2612 cm^3
• 极化性: 34.91584 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: 3.0
• LOG S: -3.98
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3