3-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 382513
• 分子式: C11H11ClFNO3
• 平均质量: 259.6613432
• 单一同位素质量: 259.04114912
• SMILES: N1(C(=O)OCC1CO)Cc1c(c(Cl)ccc1)F
• Canonical SMILES: OCC1COC(=O)N1Cc1cccc(c1F)Cl
• InChI: InChI=1S/C11H11ClFNO3/c12-9-3-1-2-7(10(9)13)4-14-8(5-15)6-17-11(14)16/h1-3,8,15H,4-6H2
• InChIKey: LWCUXDOXGLUJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[(3-chloro-2-fluorophenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• 别名: 3-(3-chloro-2-fluorobenzyl)-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): 1.7057148
• LogD (pH = 7.4): 1.7057148
• Log P: 1.7057148
• 摩尔折射率: 59.5102 cm^3
• 极化性: 23.071808 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: 1.58
• LOG S: -2.44
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3