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

• ChemBase编号: 446599
• 分子式: C15H13N7O2
• 平均质量: 323.30942
• 单一同位素质量: 323.11307269
• SMILES: c1(nc(on1)CNCc1c(n2ncnc2)nccc1)c1occc1
• Canonical SMILES: N(Cc1cccnc1n1cncn1)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H13N7O2/c1-3-11(15(18-5-1)22-10-17-9-19-22)7-16-8-13-20-14(21-24-13)12-4-2-6-23-12/h1-6,9-10,16H,7-8H2
• InChIKey: ONHKNGCSZMCTIU-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-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.06329974
• LogD (pH = 7.4): 1.1789271
• Log P: 1.2518508
• 摩尔折射率: 97.3561 cm^3
• 极化性: 32.077217 Å^3
• 极化表面积: 107.69 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: 8
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.58
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 6