N-ethyl-N-[(2-fluorophenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 534750
• 分子式: C14H17FN2O3
• 平均质量: 280.2947832
• 单一同位素质量: 280.12232063
• SMILES: C1(=O)N(CC(=O)N(Cc2c(F)cccc2)CC)CCO1
• Canonical SMILES: CCN(C(=O)CN1CCOC1=O)Cc1ccccc1F
• InChI: InChI=1S/C14H17FN2O3/c1-2-16(9-11-5-3-4-6-12(11)15)13(18)10-17-7-8-20-14(17)19/h3-6H,2,7-10H2,1H3
• InChIKey: DCFIEAUPBOMXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(2-fluorophenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-ethyl-N-[(2-fluorophenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-ethyl-N-(2-fluorobenzyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.34321
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2072058
• LogD (pH = 7.4): 1.2072058
• Log P: 1.2072058
• 摩尔折射率: 71.1917 cm^3
• 极化性: 27.185503 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.45
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5