3-[(3-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 634605
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: n1c(onc1Cc1cc(OC)ccc1)C1COCC1
• Canonical SMILES: COc1cccc(c1)Cc1noc(n1)C1COCC1
• InChI: InChI=1S/C14H16N2O3/c1-17-12-4-2-3-10(7-12)8-13-15-14(19-16-13)11-5-6-18-9-11/h2-4,7,11H,5-6,8-9H2,1H3
• InChIKey: KNEROYOILHKVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-5-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 3-(3-methoxybenzyl)-5-(tetrahydro-3-furanyl)-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): 2.1536252
• LogD (pH = 7.4): 2.1536252
• Log P: 2.1536252
• 摩尔折射率: 70.92 cm^3
• 极化性: 26.588106 Å^3
• 极化表面积: 57.38 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: 1.19
• LOG S: -2.12
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4