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

• ChemBase编号: 682002
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c1(nc(no1)c1ccc(cc1)CO)c1c(onc1CC)C
• Canonical SMILES: CCc1noc(c1c1onc(n1)c1ccc(cc1)CO)C
• InChI: InChI=1S/C15H15N3O3/c1-3-12-13(9(2)20-17-12)15-16-14(18-21-15)11-6-4-10(8-19)5-7-11/h4-7,19H,3,8H2,1-2H3
• InChIKey: ORBBPQIEOCEHQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867581
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9089098
• LogD (pH = 7.4): 2.908917
• Log P: 2.9089172
• 摩尔折射率: 99.8128 cm^3
• 极化性: 29.827993 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: 1.25
• LOG S: -2.35
• 极化表面积: 85.18 Å^2
• 可自由旋转的化学键: 4