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

• ChemBase编号: 793846
• 分子式: C13H15FN2O3
• 平均质量: 266.2682032
• 单一同位素质量: 266.10667057
• SMILES: C1(=O)N(CC(=O)NCCc2cc(F)ccc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C13H15FN2O3/c14-11-3-1-2-10(8-11)4-5-15-12(17)9-16-6-7-19-13(16)18/h1-3,8H,4-7,9H2,(H,15,17)
• InChIKey: SXCBHKGHGITSAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5066595
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91538304
• LogD (pH = 7.4): 0.915383
• Log P: 0.91538304
• 摩尔折射率: 66.3014 cm^3
• 极化性: 25.363321 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 1.38
• LOG S: -2.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5