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

• ChemBase编号: 566343
• 分子式: C15H15F2N5O
• 平均质量: 319.3093064
• 单一同位素质量: 319.12446657
• SMILES: c1(nc(no1)CNC(Cn1cncc1)C)c1c(F)cccc1F
• Canonical SMILES: CC(Cn1cncc1)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C15H15F2N5O/c1-10(8-22-6-5-18-9-22)19-7-13-20-15(23-21-13)14-11(16)3-2-4-12(14)17/h2-6,9-10,19H,7-8H2,1H3
• InChIKey: QQOQYVMOXRYSHT-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-imidazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}[1-(imidazol-1-yl)propan-2-yl]amine
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-(1H-imidazol-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50690335
• LogD (pH = 7.4): 2.1907318
• Log P: 2.3883479
• 摩尔折射率: 91.3265 cm^3
• 极化性: 30.36757 Å^3
• 极化表面积: 68.77 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.61
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6