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

• ChemBase编号: 685520
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: n1c(noc1COc1ccc(cc1)OC)C1COCC1
• Canonical SMILES: COc1ccc(cc1)OCc1onc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O4/c1-17-11-2-4-12(5-3-11)19-9-13-15-14(16-20-13)10-6-7-18-8-10/h2-5,10H,6-9H2,1H3
• InChIKey: AHOVOLSZLHPKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(4-methoxyphenoxymethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(4-methoxyphenoxy)methyl]-3-(tetrahydrofuran-3-yl)-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): 1.8356475
• LogD (pH = 7.4): 1.8356475
• Log P: 1.8356475
• 摩尔折射率: 72.1602 cm^3
• 极化性: 27.377987 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.18
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5