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

• ChemBase编号: 552068
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(nc(on1)CCCc1nc(no1)C1COCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H20N4O4/c1-23-14-6-3-2-5-13(14)18-20-16(26-22-18)8-4-7-15-19-17(21-25-15)12-9-10-24-11-12/h2-3,5-6,12H,4,7-11H2,1H3
• InChIKey: WUUSBEJGFSJKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(2-methoxyphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• 别名: 3-(2-methoxyphenyl)-5-{3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-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): 3.1117535
• LogD (pH = 7.4): 3.1117535
• Log P: 3.1117535
• 摩尔折射率: 105.5746 cm^3
• 极化性: 35.623672 Å^3
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.39
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7