{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase编号: 630572
• 分子式: C15H12N6O3
• 平均质量: 324.29418
• 单一同位素质量: 324.09708827
• SMILES: c1(nc(on1)CNCc1nc(no1)c1cnccc1)c1occc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H12N6O3/c1-3-10(7-16-5-1)14-18-12(23-20-14)8-17-9-13-19-15(21-24-13)11-4-2-6-22-11/h1-7,17H,8-9H2
• InChIKey: UOGBGDBYESSEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6506563
• LogD (pH = 7.4): 1.7330217
• Log P: 1.7341655
• 摩尔折射率: 104.861 cm^3
• 极化性: 31.94974 Å^3
• 极化表面积: 115.9 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: 9
• 质子供体: 1
• Log P: -0.45
• LOG S: -1.48
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 6