N-(4-fluoro-2-methylphenyl)-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}acetamide

• ChemBase编号: 481284
• 分子式: C14H18FN3O3
• 平均质量: 295.3094232
• 单一同位素质量: 295.13321967
• SMILES: C1(=O)N(CCO1)CCNCC(=O)Nc1c(cc(cc1)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CNCCN1CCOC1=O
• InChI: InChI=1S/C14H18FN3O3/c1-10-8-11(15)2-3-12(10)17-13(19)9-16-4-5-18-6-7-21-14(18)20/h2-3,8,16H,4-7,9H2,1H3,(H,17,19)
• InChIKey: NAMIGRVROAMKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}acetamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}acetamide
• 别名: N-(4-fluoro-2-methylphenyl)-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.865097
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1797129
• LogD (pH = 7.4): 0.5291986
• Log P: 1.0688351
• 摩尔折射率: 76.2578 cm^3
• 极化性: 28.634083 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6