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

• ChemBase编号: 794497
• 分子式: C18H16N4O2
• 平均质量: 320.34524
• 单一同位素质量: 320.12732577
• SMILES: c1(nc(c(o1)C)Cn1ncnc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)Cn1cncn1
• InChI: InChI=1S/C18H16N4O2/c1-12-16(9-22-11-19-10-20-22)21-18(24-12)15-7-8-17(23-2)14-6-4-3-5-13(14)15/h3-8,10-11H,9H2,1-2H3
• InChIKey: QQLCUQHUBQVZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 2.5183399
• LogD (pH = 7.4): 2.5185568
• Log P: 2.5185597
• 摩尔折射率: 112.1 cm^3
• 极化性: 35.657276 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.19
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4