5-[2-(3-methylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 493481
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1c(onc1C1COCC1)C(Oc1cc(ccc1)C)(C)C
• Canonical SMILES: Cc1cccc(c1)OC(c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C16H20N2O3/c1-11-5-4-6-13(9-11)20-16(2,3)15-17-14(18-21-15)12-7-8-19-10-12/h4-6,9,12H,7-8,10H2,1-3H3
• InChIKey: PXLLSPVRCZUZFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3-methylphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-methyl-1-(3-methylphenoxy)ethyl]-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): 3.3249762
• LogD (pH = 7.4): 3.3249762
• Log P: 3.3249762
• 摩尔折射率: 79.9454 cm^3
• 极化性: 30.260395 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: 2.32
• LOG S: -3.28
• 极化表面积: 57.38 Å^2
• 可自由旋转的化学键: 4