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

• ChemBase编号: 687528
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c(onc1CCC)CN1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C16H20FN3O/c1-2-3-15-18-16(21-19-15)11-20-9-8-13(10-20)12-4-6-14(17)7-5-12/h4-7,13H,2-3,8-11H2,1H3
• InChIKey: GWUVTYUMWUFTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-propyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-3-propyl-1,2,4-oxadiazole
• 别名: 5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-3-propyl-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): 1.506983
• LogD (pH = 7.4): 3.160907
• Log P: 3.5333045
• 摩尔折射率: 80.7201 cm^3
• 极化性: 30.07319 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: 2.99
• LOG S: -3.08
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3