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

• ChemBase编号: 786962
• 分子式: C18H19FN4O
• 平均质量: 326.3680632
• 单一同位素质量: 326.15428947
• SMILES: n1c(noc1CNC(Cc1cnccc1)C)Cc1c(F)cccc1
• Canonical SMILES: CC(Cc1cccnc1)NCc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H19FN4O/c1-13(9-14-5-4-8-20-11-14)21-12-18-22-17(23-24-18)10-15-6-2-3-7-16(15)19/h2-8,11,13,21H,9-10,12H2,1H3
• InChIKey: FDOPOXHGJHDMLR-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-(pyridin-3-yl)propan-2-yl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)[1-(pyridin-3-yl)propan-2-yl]amine
• 别名: N-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(3-pyridinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3728678
• LogD (pH = 7.4): 2.8933442
• Log P: 3.1260033
• 摩尔折射率: 90.4413 cm^3
• 极化性: 33.965824 Å^3
• 极化表面积: 63.84 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -1.04
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 7