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

• ChemBase编号: 331660
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(nc(on1)CN(Cc1ccc(F)cc1)C)c1nccnc1
• Canonical SMILES: CN(Cc1onc(n1)c1cnccn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H14FN5O/c1-21(9-11-2-4-12(16)5-3-11)10-14-19-15(20-22-14)13-8-17-6-7-18-13/h2-8H,9-10H2,1H3
• InChIKey: YOJNWGUKEAWPNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7813215
• LogD (pH = 7.4): 1.954622
• Log P: 2.0397332
• 摩尔折射率: 90.0981 cm^3
• 极化性: 30.262655 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -1.17
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5