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

• ChemBase编号: 785679
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c(noc1CN(Cc1ccc(F)cc1)C)C1COCC1
• Canonical SMILES: CN(Cc1onc(n1)C1COCC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O2/c1-19(8-11-2-4-13(16)5-3-11)9-14-17-15(18-21-14)12-6-7-20-10-12/h2-5,12H,6-10H2,1H3
• InChIKey: LAGUSJIGZOPCQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4914355
• LogD (pH = 7.4): 2.2774708
• Log P: 2.3067672
• 摩尔折射率: 77.9929 cm^3
• 极化性: 29.03792 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.74
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5