[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanol

• ChemBase编号: 88447
• 分子式: C10H10N2O2
• 平均质量: 190.1986
• 单一同位素质量: 190.07422757
• SMILES: n1c(oc(n1)c1ccc(cc1)CO)C
• Canonical SMILES: OCc1ccc(cc1)c1nnc(o1)C
• InChI: InChI=1S/C10H10N2O2/c1-7-11-12-10(14-7)9-4-2-8(6-13)3-5-9/h2-5,13H,6H2,1H3
• InChIKey: WWIIYKUYDLFHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanol
• IUPAC传统名: [4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methanol
• 别名: [4-(5-Methyl-1,3,4-oxadiazol-2-yl)phenyl]methanol; 2-[4-(Hydroxymethyl)phenyl]-5-methyl-1,3,4-oxadiazole; 4-(5-Methyl-1,3,4-oxadiazol-2-yl)benzyl alcohol

登记号

• PubChem SID: 162104591
• PubChem CID: 43811108

理论计算性质

• Acid pKa: 14.861222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33517057
• LogD (pH = 7.4): 0.33517075
• Log P: 0.33517075
• 摩尔折射率: 63.3418 cm^3
• 极化性: 19.936554 Å^3
• 极化表面积: 59.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful