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

• ChemBase编号: 424264
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1c(noc1CCCc1nc(no1)c1cc(OC)ccc1)C1COCC1
• Canonical SMILES: COc1cccc(c1)c1noc(n1)CCCc1onc(n1)C1COCC1
• InChI: InChI=1S/C18H20N4O4/c1-23-14-5-2-4-12(10-14)17-19-15(25-21-17)6-3-7-16-20-18(22-26-16)13-8-9-24-11-13/h2,4-5,10,13H,3,6-9,11H2,1H3
• InChIKey: KKMNHKSUQWFHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(3-methoxyphenyl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• 别名: 3-(3-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: 35.619564 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: 2.3
• LOG S: -3.76
• 极化表面积: 96.3 Å^2
• 可自由旋转的化学键: 7