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

• ChemBase编号: 473977
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: c1(nc(on1)CNCc1n(cnn1)CCC)c1occc1
• Canonical SMILES: CCCn1cnnc1CNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C13H16N6O2/c1-2-5-19-9-15-17-11(19)7-14-8-12-16-13(18-21-12)10-4-3-6-20-10/h3-4,6,9,14H,2,5,7-8H2,1H3
• InChIKey: ASJMWIAUCUNVII-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}[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47747725
• LogD (pH = 7.4): 0.59656954
• Log P: 0.5983201
• 摩尔折射率: 88.331 cm^3
• 极化性: 28.83185 Å^3
• 极化表面积: 94.8 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: 7
• 质子供体: 1
• Log P: -0.81
• LOG S: -0.91
• 极化表面积: 94.8 Å^2
• 可自由旋转的化学键: 7