N-(2-fluoro-4-methylphenyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]propanamide

• ChemBase编号: 724107
• 分子式: C15H18FN3O4
• 平均质量: 323.3195232
• 单一同位素质量: 323.12813429
• SMILES: C1(=O)N(CC(=O)NC(C(=O)Nc2c(cc(cc2)C)F)C)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NC(C(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C15H18FN3O4/c1-9-3-4-12(11(16)7-9)18-14(21)10(2)17-13(20)8-19-5-6-23-15(19)22/h3-4,7,10H,5-6,8H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: XWPSFISPJLGGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]propanamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-[2-(2-oxo-1,3-oxazolidin-3-yl)acetamido]propanamide
• 别名: N~1~-(2-fluoro-4-methylphenyl)-N~2~-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]alaninamide

理论计算性质

JChem

• Acid pKa: 11.320646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8967189
• LogD (pH = 7.4): 0.8966716
• Log P: 0.8967195
• 摩尔折射率: 80.8308 cm^3
• 极化性: 30.234625 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.06
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5