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

• ChemBase编号: 720947
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: n1c(onc1C1COCC1)C(Oc1ccccc1)(C)C
• Canonical SMILES: CC(c1onc(n1)C1COCC1)(Oc1ccccc1)C
• InChI: InChI=1S/C15H18N2O3/c1-15(2,19-12-6-4-3-5-7-12)14-16-13(17-20-14)11-8-9-18-10-11/h3-7,11H,8-10H2,1-2H3
• InChIKey: UJAOKHONAPVICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-(2-phenoxypropan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-(2-phenoxypropan-2-yl)-1,2,4-oxadiazole
• 别名: 5-(1-methyl-1-phenoxyethyl)-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): 2.8251693
• LogD (pH = 7.4): 2.8251693
• Log P: 2.8251693
• 摩尔折射率: 74.9042 cm^3
• 极化性: 28.500017 Å^3
• 极化表面积: 57.38 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: 5
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.79
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4