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

• ChemBase编号: 602314
• 分子式: C15H14FN5O
• 平均质量: 299.3029632
• 单一同位素质量: 299.11823831
• SMILES: c1(nc(on1)CN(Cc1c(F)cccc1)C)c1nnccc1
• Canonical SMILES: CN(Cc1ccccc1F)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H14FN5O/c1-21(9-11-5-2-3-6-12(11)16)10-14-18-15(20-22-14)13-7-4-8-17-19-13/h2-8H,9-10H2,1H3
• InChIKey: OTDSDVTVZLZFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](methyl){[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl](methyl){[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2-fluorobenzyl)methyl{[3-(3-pyridazinyl)-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): 1.4778478
• LogD (pH = 7.4): 2.1187665
• Log P: 2.1378808
• 摩尔折射率: 92.1183 cm^3
• 极化性: 30.270887 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: 2.35
• LOG S: -2.38
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5