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

• ChemBase编号: 598538
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: n1c(noc1CN1CC(c2ccc(cc2)F)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C20H20FN3O2/c1-25-18-8-4-15(5-9-18)20-22-19(26-23-20)13-24-11-10-16(12-24)14-2-6-17(21)7-3-14/h2-9,16H,10-13H2,1H3
• InChIKey: KZLWZDHHGJVGSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• 别名: 5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-(4-methoxyphenyl)-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): 1.6475435
• LogD (pH = 7.4): 3.4206676
• Log P: 4.111351
• 摩尔折射率: 108.7421 cm^3
• 极化性: 37.40452 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.64
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4