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

• ChemBase编号: 568108
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c(onc1CCc1ccccc1)CN1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H22FN3O/c22-19-9-7-17(8-10-19)18-12-13-25(14-18)15-21-23-20(24-26-21)11-6-16-4-2-1-3-5-16/h1-5,7-10,18H,6,11-15H2
• InChIKey: NXKHJORDRCDFJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(2-phenylethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(2-phenylethyl)-1,2,4-oxadiazole
• 别名: 5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-(2-phenylethyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.664558
• LogD (pH = 7.4): 4.318309
• Log P: 4.690452
• 摩尔折射率: 100.8151 cm^3
• 极化性: 37.728218 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.63
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6