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

• ChemBase编号: 397611
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ccc(cc1)OC)c1c(onc1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1c1cnoc1C)CCc1ccccc1
• InChI: InChI=1S/C21H20N4O2/c1-15-19(14-22-27-15)21-23-20(13-8-16-6-4-3-5-7-16)24-25(21)17-9-11-18(26-2)12-10-17/h3-7,9-12,14H,8,13H2,1-2H3
• InChIKey: OYYUPZWSCZXSEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.538071
• LogD (pH = 7.4): 4.5380793
• Log P: 4.5380793
• 摩尔折射率: 115.6976 cm^3
• 极化性: 40.192043 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.63
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 6