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

• ChemBase编号: 451370
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: c1(nc(no1)C1COCC1)c1c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C11H13N3O3/c1-6-9(7(2)16-13-6)11-12-10(14-17-11)8-3-4-15-5-8/h8H,3-5H2,1-2H3
• InChIKey: UDZNNYVPPICUHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(dimethyl-1,2-oxazol-4-yl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(3,5-dimethylisoxazol-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): 1.2073818
• LogD (pH = 7.4): 1.2073915
• Log P: 1.2073916
• 摩尔折射率: 71.579 cm^3
• 极化性: 22.587595 Å^3
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.35
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 2