3-(2-methoxyphenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 736353
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c1(nc(on1)CCc1nc(no1)C1COCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C17H18N4O4/c1-22-13-5-3-2-4-12(13)17-19-15(25-21-17)7-6-14-18-16(20-24-14)11-8-9-23-10-11/h2-5,11H,6-10H2,1H3
• InChIKey: FZYNASXREKPLPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyphenyl)-5-{2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole
• 别名: 3-(2-methoxyphenyl)-5-{2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6915143
• LogD (pH = 7.4): 2.6915143
• Log P: 2.6915143
• 摩尔折射率: 100.9736 cm^3
• 极化性: 33.793556 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.1
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 6