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

• ChemBase编号: 466111
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c1(c2noc(c2)C)n(nc(n1)C)CCc1ccccc1
• Canonical SMILES: Cc1nn(c(n1)c1noc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C15H16N4O/c1-11-10-14(18-20-11)15-16-12(2)17-19(15)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3
• InChIKey: LHJBXJPDUMTCPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-methyl-5-(5-methylisoxazol-3-yl)-1-(2-phenylethyl)-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): 3.24348
• LogD (pH = 7.4): 3.2434845
• Log P: 3.2434847
• 摩尔折射率: 99.4488 cm^3
• 极化性: 29.168467 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.16
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4