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

• ChemBase编号: 488933
• 分子式: C15H13N3O3
• 平均质量: 283.28202
• 单一同位素质量: 283.09569129
• SMILES: n1c(c2cc(no2)c2ccccc2)onc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C15H13N3O3/c1-2-4-10(5-3-1)12-8-13(20-17-12)15-16-14(18-21-15)11-6-7-19-9-11/h1-5,8,11H,6-7,9H2
• InChIKey: XUBDNHLABFFBCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(3-phenyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(3-phenyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
• 别名: 5-(3-phenylisoxazol-5-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): 2.7698338
• LogD (pH = 7.4): 2.7698338
• Log P: 2.7698338
• 摩尔折射率: 86.4795 cm^3
• 极化性: 29.932417 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: 1.0
• LOG S: -2.12
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 3