5-(3-fluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 321422
• 分子式: C13H13FN2O3
• 平均质量: 264.2523232
• 单一同位素质量: 264.09102051
• SMILES: n1c(noc1c1cc(c(cc1)OC)F)C1COCC1
• Canonical SMILES: COc1ccc(cc1F)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H13FN2O3/c1-17-11-3-2-8(6-10(11)14)13-15-12(16-19-13)9-4-5-18-7-9/h2-3,6,9H,4-5,7H2,1H3
• InChIKey: YTCOMKVHLFVVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3-fluoro-4-methoxyphenyl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3378181
• LogD (pH = 7.4): 2.3378181
• Log P: 2.3378181
• 摩尔折射率: 77.0754 cm^3
• 极化性: 25.23042 Å^3
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.92
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 3