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

• ChemBase编号: 587347
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: n1c(c2noc(c2)CCC)onc1C1COCC1
• Canonical SMILES: CCCc1onc(c1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H15N3O3/c1-2-3-9-6-10(14-17-9)12-13-11(15-18-12)8-4-5-16-7-8/h6,8H,2-5,7H2,1H3
• InChIKey: HRMBOACFRJFUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(5-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(5-propyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
• 别名: 5-(5-propylisoxazol-3-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): 2.307225
• LogD (pH = 7.4): 2.3072252
• Log P: 2.3072252
• 摩尔折射率: 75.7405 cm^3
• 极化性: 24.495293 Å^3
• 极化表面积: 74.18 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: 0
• Log P: 1.12
• LOG S: -1.98
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 4