3-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 568615
• 分子式: C11H12N6O3
• 平均质量: 276.25138
• 单一同位素质量: 276.09708827
• SMILES: c1(nc(on1)CNCCc1[nH]c(=O)[nH]n1)c1occc1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C11H12N6O3/c18-11-13-8(15-16-11)3-4-12-6-9-14-10(17-20-9)7-2-1-5-19-7/h1-2,5,12H,3-4,6H2,(H2,13,15,16,18)
• InChIKey: VGPIRZVJLLUBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-[2-({[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}amino)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.566085
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4892579
• LogD (pH = 7.4): 0.78280413
• Log P: 0.7967276
• 摩尔折射率: 78.357 cm^3
• 极化性: 25.813217 Å^3
• 极化表面积: 117.58 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: 7
• 质子供体: 3
• Log P: -0.58
• LOG S: -2.03
• 极化表面积: 125.63 Å^2
• 可自由旋转的化学键: 6