{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine

• ChemBase编号: 342285
• 分子式: C14H14F2N6O
• 平均质量: 320.2973664
• 单一同位素质量: 320.11971554
• SMILES: c1(nc(no1)CNC(Cn1ncnc1)C)c1c(F)cccc1F
• Canonical SMILES: CC(Cn1cncn1)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C14H14F2N6O/c1-9(6-22-8-17-7-19-22)18-5-12-20-14(23-21-12)13-10(15)3-2-4-11(13)16/h2-4,7-9,18H,5-6H2,1H3
• InChIKey: BXFLSJZOLRBTRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66795075
• LogD (pH = 7.4): 1.8402308
• Log P: 1.9253933
• 摩尔折射率: 101.5525 cm^3
• 极化性: 29.537758 Å^3
• 极化表面积: 81.66 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -1.07
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6