5-(2,6-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 678212
• 分子式: C14H16N2O4
• 平均质量: 276.28784
• 单一同位素质量: 276.111007
• SMILES: c1(nc(no1)C1COCC1)c1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1c1onc(n1)C1COCC1)OC
• InChI: InChI=1S/C14H16N2O4/c1-17-10-4-3-5-11(18-2)12(10)14-15-13(16-20-14)9-6-7-19-8-9/h3-5,9H,6-8H2,1-2H3
• InChIKey: ITJNUHYQSGLOAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-(2,6-dimethoxyphenyl)-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): 1.9947634
• LogD (pH = 7.4): 1.9947634
• Log P: 1.9947634
• 摩尔折射率: 83.3222 cm^3
• 极化性: 28.047564 Å^3
• 极化表面积: 66.61 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: 6
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.13
• 极化表面积: 66.61 Å^2
• 可自由旋转的化学键: 4