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

• ChemBase编号: 403711
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(onc1COc1ccccc1)CN1CC(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C20H20FN3O2/c21-18-9-5-4-8-17(18)15-10-11-24(12-15)13-20-22-19(23-26-20)14-25-16-6-2-1-3-7-16/h1-9,15H,10-14H2
• InChIKey: FNRYHLSDYCKVBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.379228
• LogD (pH = 7.4): 3.787231
• Log P: 3.9522347
• 摩尔折射率: 97.4543 cm^3
• 极化性: 36.734966 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.46
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6