3-[(2-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 586401
• 分子式: C12H14FNO3
• 平均质量: 239.2428632
• 单一同位素质量: 239.09577153
• SMILES: N1(C(=O)OCC1CO)Cc1c(c(ccc1)C)F
• Canonical SMILES: Cc1cccc(c1F)CN1C(CO)COC1=O
• InChI: InChI=1S/C12H14FNO3/c1-8-3-2-4-9(11(8)13)5-14-10(6-15)7-17-12(14)16/h2-4,10,15H,5-7H2,1H3
• InChIKey: LGNSUMAFWOGRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[(2-fluoro-3-methylphenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-fluoro-3-methylbenzyl)-4-(hydroxymethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.014724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6150914
• LogD (pH = 7.4): 1.6150914
• Log P: 1.6150914
• 摩尔折射率: 59.7466 cm^3
• 极化性: 22.841673 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3