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

• ChemBase编号: 353254
• 分子式: C12H13N5O4
• 平均质量: 291.26272
• 单一同位素质量: 291.09675392
• SMILES: c1(nc(on1)CNCCOc1nonc1C)c1occc1
• Canonical SMILES: Cc1nonc1OCCNCc1onc(n1)c1ccco1
• InChI: InChI=1S/C12H13N5O4/c1-8-12(17-21-15-8)19-6-4-13-7-10-14-11(16-20-10)9-3-2-5-18-9/h2-3,5,13H,4,6-7H2,1H3
• InChIKey: KMUKHIBPNIOZPG-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}({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl})amine
• 别名: N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2639767
• LogD (pH = 7.4): 0.96697056
• Log P: 1.0671751
• 摩尔折射率: 82.8789 cm^3
• 极化性: 26.964504 Å^3
• 极化表面积: 112.24 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: 9
• 质子供体: 1
• Log P: 1.69
• LOG S: -1.75
• 极化表面积: 112.24 Å^2
• 可自由旋转的化学键: 7