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

• ChemBase编号: 856903
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: n1c(noc1Cc1onc(c1)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1noc(n1)Cc1onc(c1)C
• InChI: InChI=1S/C14H13N3O3/c1-9-6-12(19-16-9)7-13-15-14(17-20-13)11-4-2-10(8-18)3-5-11/h2-6,18H,7-8H2,1H3
• InChIKey: VVSLIOZVPHRZMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.868389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9418144
• LogD (pH = 7.4): 1.9418273
• Log P: 1.9418274
• 摩尔折射率: 83.9747 cm^3
• 极化性: 27.302063 Å^3
• 极化表面积: 85.18 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: 6
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.73
• 极化表面积: 85.18 Å^2
• 可自由旋转的化学键: 4