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

• ChemBase编号: 401574
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(noc1COc1c(n2cnnc2)cccc1)CC1CC1
• Canonical SMILES: c1ccc(c(c1)OCc1onc(n1)CC1CC1)n1cnnc1
• InChI: InChI=1S/C15H15N5O2/c1-2-4-13(12(3-1)20-9-16-17-10-20)21-8-15-18-14(19-22-15)7-11-5-6-11/h1-4,9-11H,5-8H2
• InChIKey: GHPAJFSQILBESL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4981848
• LogD (pH = 7.4): 1.4983132
• Log P: 1.4983147
• 摩尔折射率: 91.8402 cm^3
• 极化性: 30.33957 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.56
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 6