({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 726726
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: n1c(noc1CNC(Cc1nccnc1)C)Cc1c(F)cccc1
• Canonical SMILES: CC(Cc1cnccn1)NCc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C17H18FN5O/c1-12(8-14-10-19-6-7-20-14)21-11-17-22-16(23-24-17)9-13-4-2-3-5-15(13)18/h2-7,10,12,21H,8-9,11H2,1H3
• InChIKey: ASHYZFHQKXWVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2-pyrazinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.459905
• LogD (pH = 7.4): 1.8222917
• Log P: 1.9678274
• 摩尔折射率: 87.7066 cm^3
• 极化性: 33.09791 Å^3
• 极化表面积: 76.73 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.48
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 7