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

• ChemBase编号: 419413
• 分子式: C12H15N3O4
• 平均质量: 265.2652
• 单一同位素质量: 265.10625598
• SMILES: c1(c2nc(no2)C2COCC2)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H15N3O4/c1-7-9(6-16-2)10(14-18-7)12-13-11(15-19-12)8-3-4-17-5-8/h8H,3-6H2,1-2H3
• InChIKey: NIJLPVBCQGNPLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2058244
• LogD (pH = 7.4): 1.2058245
• Log P: 1.2058245
• 摩尔折射率: 78.1826 cm^3
• 极化性: 25.235828 Å^3
• 极化表面积: 83.41 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: 7
• 质子供体: 0
• Log P: -0.21
• LOG S: -0.96
• 极化表面积: 83.41 Å^2
• 可自由旋转的化学键: 4