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

• ChemBase编号: 628061
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: c1(nc(on1)CNCc1nc(on1)Cc1ccccc1)c1occc1
• Canonical SMILES: c1ccc(cc1)Cc1onc(n1)CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C17H15N5O3/c1-2-5-12(6-3-1)9-15-19-14(21-24-15)10-18-11-16-20-17(22-25-16)13-7-4-8-23-13/h1-8,18H,9-11H2
• InChIKey: MJFZLPFGTCOCJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9004323
• LogD (pH = 7.4): 2.9303157
• Log P: 2.9307103
• 摩尔折射率: 100.9531 cm^3
• 极化性: 33.902554 Å^3
• 极化表面积: 103.01 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: 1
• Log P: 0.69
• LOG S: -1.24
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 7