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

• ChemBase编号: 507760
• 分子式: C13H11N3O3
• 平均质量: 257.24474
• 单一同位素质量: 257.08004123
• SMILES: n1c(c2noc(c2)C)onc1c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)c1noc(c1)C
• InChI: InChI=1S/C13H11N3O3/c1-8-5-11(15-18-8)13-14-12(16-19-13)10-4-2-3-9(6-10)7-17/h2-6,17H,7H2,1H3
• InChIKey: LUPDJJGIDCCOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC传统名: {3-[5-(5-methyl-1,2-oxazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• 别名: {3-[5-(5-methyl-3-isoxazolyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.813601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4463325
• LogD (pH = 7.4): 2.4463325
• Log P: 2.4463325
• 摩尔折射率: 90.2224 cm^3
• 极化性: 26.24129 Å^3
• 极化表面积: 85.18 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.15
• 极化表面积: 85.18 Å^2
• 可自由旋转的化学键: 3