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

• ChemBase编号: 822673
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1c(noc1CN(Cc1c(F)cccc1)C)C1COCC1
• Canonical SMILES: CN(Cc1ccccc1F)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C15H18FN3O2/c1-19(8-11-4-2-3-5-13(11)16)9-14-17-15(18-21-14)12-6-7-20-10-12/h2-5,12H,6-10H2,1H3
• InChIKey: KHLBUISDJAOANP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluorophenyl)methyl](methyl){[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(2-fluorophenyl)methyl](methyl){[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (2-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): 1.9509264
• LogD (pH = 7.4): 2.2998817
• Log P: 2.3067672
• 摩尔折射率: 77.9929 cm^3
• 极化性: 29.037777 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