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

• ChemBase编号: 406599
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1c(onc1CCc1ccccc1)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)CCc1ccccc1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H20FN3O/c1-23(13-16-7-10-17(20)11-8-16)14-19-21-18(22-24-19)12-9-15-5-3-2-4-6-15/h2-8,10-11H,9,12-14H2,1H3
• InChIKey: KZXXFEHCKHZZIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](methyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: [(4-fluorophenyl)methyl](methyl){[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: (4-fluorobenzyl)methyl{[3-(2-phenylethyl)-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): 3.6789265
• LogD (pH = 7.4): 4.473181
• Log P: 4.5031714
• 摩尔折射率: 93.3201 cm^3
• 极化性: 34.849163 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.5
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7