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

• ChemBase编号: 485111
• 分子式: C15H18FN3O
• 平均质量: 275.3213232
• 单一同位素质量: 275.14339043
• SMILES: c1(nnc(o1)CC)CN1C(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C15H18FN3O/c1-2-14-17-18-15(20-14)10-19-9-3-4-13(19)11-5-7-12(16)8-6-11/h5-8,13H,2-4,9-10H2,1H3
• InChIKey: HYPLMUCWJYAAPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9640593
• LogD (pH = 7.4): 2.0571282
• Log P: 2.125589
• 摩尔折射率: 75.9611 cm^3
• 极化性: 28.311687 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.4
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4