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

• ChemBase编号: 493372
• 分子式: C14H13N3O3
• 平均质量: 271.27132
• 单一同位素质量: 271.09569129
• SMILES: c1(nc(no1)c1ccc(cc1)CO)c1ncoc1CC
• Canonical SMILES: CCc1ocnc1c1onc(n1)c1ccc(cc1)CO
• InChI: InChI=1S/C14H13N3O3/c1-2-11-12(15-8-19-11)14-16-13(17-20-14)10-5-3-9(7-18)4-6-10/h3-6,8,18H,2,7H2,1H3
• InChIKey: IMZLLHJYQJTGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.446612
• LogD (pH = 7.4): 2.4466121
• Log P: 2.4466121
• 摩尔折射率: 94.0138 cm^3
• 极化性: 28.07022 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: 1.13
• LOG S: -2.15
• 极化表面积: 85.18 Å^2
• 可自由旋转的化学键: 4