5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 721161
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(c2c(noc2C)c2ccccc2)nc(no1)C1COCC1
• Canonical SMILES: Cc1onc(c1c1onc(n1)C1COCC1)c1ccccc1
• InChI: InChI=1S/C16H15N3O3/c1-10-13(14(18-21-10)11-5-3-2-4-6-11)16-17-15(19-22-16)12-7-8-20-9-12/h2-6,12H,7-9H2,1H3
• InChIKey: ZDGJHRIZQZIZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-methyl-3-phenylisoxazol-4-yl)-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0507302
• LogD (pH = 7.4): 3.0507312
• Log P: 3.0507312
• 摩尔折射率: 91.7517 cm^3
• 极化性: 31.687 Å^3
• 极化表面积: 74.18 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: 0
• Log P: 1.36
• LOG S: -2.53
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 3