phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate

• ChemBase编号: 248412
• 分子式: C10H9N3O3
• 平均质量: 219.19676
• 单一同位素质量: 219.06439116
• SMILES: n1c(NC(=O)Oc2ccccc2)noc1C
• Canonical SMILES: O=C(Nc1noc(n1)C)Oc1ccccc1
• InChI: InChI=1S/C10H9N3O3/c1-7-11-9(13-16-7)12-10(14)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,14)
• InChIKey: DKWHEFYVRPQWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate
• IUPAC传统名: phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate
• 别名: phenyl N-(5-methyl-1,2,4-oxadiazol-3-yl)carbamate

登记号

• PubChem SID: 164304322
• PubChem CID: 71758481

理论计算性质

• Acid pKa: 13.134944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9680823
• LogD (pH = 7.4): 1.9680815
• Log P: 1.9680823
• 摩尔折射率: 57.325 cm^3
• 极化性: 20.604002 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.796

产品相关信息

• 纯度: 95%