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

• ChemBase编号: 834113
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-11-13(10-21-2)15(20-22-11)16-17-14(18-19-16)9-8-12-6-4-3-5-7-12/h3-7H,8-10H2,1-2H3,(H,17,18,19)
• InChIKey: YOKNOWQIOCIILG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.030849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2449155
• LogD (pH = 7.4): 3.1577065
• Log P: 3.2461615
• 摩尔折射率: 95.7552 cm^3
• 极化性: 31.784994 Å^3
• 极化表面积: 76.83 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: 1
• Log P: 1.97
• LOG S: -3.05
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 6