3-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3-oxazolidin-2-one

• ChemBase编号: 726522
• 分子式: C13H12FN3O3
• 平均质量: 277.2510832
• 单一同位素质量: 277.08626948
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1C(=O)OCC1
• Canonical SMILES: O=C1OCCN1Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C13H12FN3O3/c14-10-4-2-1-3-9(10)7-11-15-12(20-16-11)8-17-5-6-19-13(17)18/h1-4H,5-8H2
• InChIKey: QKOLACHRVBBTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-({3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1,3-oxazolidin-2-one
• 别名: 3-{[3-(2-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1039472
• LogD (pH = 7.4): 2.1039472
• Log P: 2.1039472
• 摩尔折射率: 68.0323 cm^3
• 极化性: 25.166891 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.32
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4