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

• ChemBase编号: 529219
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: n1c(noc1CN(Cc1ccc(F)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN3O/c1-21(11-13-7-9-15(18)10-8-13)12-16-19-17(20-22-16)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: FNGAWQYFFYDPNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8464842
• LogD (pH = 7.4): 4.032116
• Log P: 4.1201544
• 摩尔折射率: 94.7839 cm^3
• 极化性: 32.00329 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -2.68
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5