3-(phenoxymethyl)-5-[3-(4H-1,2,4-triazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole

• ChemBase编号: 571738
• 分子式: C18H15N5O3
• 平均质量: 349.3434
• 单一同位素质量: 349.11748937
• SMILES: n1c(noc1COc1cc(n2cnnc2)ccc1)COc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)COc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H15N5O3/c1-2-6-15(7-3-1)24-10-17-21-18(26-22-17)11-25-16-8-4-5-14(9-16)23-12-19-20-13-23/h1-9,12-13H,10-11H2
• InChIKey: UJKOOQIMAAOJOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(phenoxymethyl)-5-[3-(4H-1,2,4-triazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole
• IUPAC传统名: 3-(phenoxymethyl)-5-[3-(1,2,4-triazol-4-yl)phenoxymethyl]-1,2,4-oxadiazole
• 别名: 3-(phenoxymethyl)-5-{[3-(4H-1,2,4-triazol-4-yl)phenoxy]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0796132
• LogD (pH = 7.4): 2.079747
• Log P: 2.0797486
• 摩尔折射率: 105.828 cm^3
• 极化性: 35.88009 Å^3
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.55
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 7