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

• ChemBase编号: 359255
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: n1c(noc1Cc1c(onc1C)C)C1COCC1
• Canonical SMILES: Cc1onc(c1Cc1onc(n1)C1CCOC1)C
• InChI: InChI=1S/C12H15N3O3/c1-7-10(8(2)17-14-7)5-11-13-12(15-18-11)9-3-4-16-6-9/h9H,3-6H2,1-2H3
• InChIKey: OQMGKCPPVLPUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethylisoxazol-4-yl)methyl]-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): 1.1701149
• LogD (pH = 7.4): 1.1701688
• Log P: 1.1701694
• 摩尔折射率: 65.64 cm^3
• 极化性: 23.673098 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: 0.1
• LOG S: -1.1
• 极化表面积: 74.18 Å^2
• 可自由旋转的化学键: 3