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

• ChemBase编号: 825130
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(nc(on1)CCCc1nc(no1)C1COCC1)c1occc1
• Canonical SMILES: C(Cc1onc(n1)c1ccco1)Cc1onc(n1)C1CCOC1
• InChI: InChI=1S/C15H16N4O4/c1(4-12-16-14(18-22-12)10-6-8-20-9-10)5-13-17-15(19-23-13)11-3-2-7-21-11/h2-3,7,10H,1,4-6,8-9H2
• InChIKey: VCAUNOWEALRDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-(furan-2-yl)-5-{3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propyl}-1,2,4-oxadiazole
• 别名: 3-(2-furyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3634336
• LogD (pH = 7.4): 2.3634338
• Log P: 2.3634338
• 摩尔折射率: 91.5023 cm^3
• 极化性: 30.055344 Å^3
• 极化表面积: 100.21 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: 0.92
• LOG S: -2.29
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6