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

• ChemBase编号: 763693
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: n1c(onc1C1COCC1)C(Oc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1OC(c1onc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C16H20N2O4/c1-16(2,21-13-7-5-4-6-12(13)19-3)15-17-14(18-22-15)11-8-9-20-10-11/h4-7,11H,8-10H2,1-3H3
• InChIKey: UABUBINVKVJPMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methoxyphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(2-methoxyphenoxy)propan-2-yl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[1-(2-methoxyphenoxy)-1-methylethyl]-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): 2.629085
• LogD (pH = 7.4): 2.629085
• Log P: 2.629085
• 摩尔折射率: 81.3674 cm^3
• 极化性: 31.041286 Å^3
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.85
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 5