3-[(2,6-dichlorophenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 475749
• 分子式: C11H11Cl2NO3
• 平均质量: 276.11594
• 单一同位素质量: 275.01159858
• SMILES: N1(C(=O)OCC1CO)Cc1c(Cl)cccc1Cl
• Canonical SMILES: OCC1COC(=O)N1Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H11Cl2NO3/c12-9-2-1-3-10(13)8(9)4-14-7(5-15)6-17-11(14)16/h1-3,7,15H,4-6H2
• InChIKey: GSOFOQDESKXWGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-dichlorophenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[(2,6-dichlorophenyl)methyl]-4-(hydroxymethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2,6-dichlorobenzyl)-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): 2.1670575
• LogD (pH = 7.4): 2.1670575
• Log P: 2.1670575
• 摩尔折射率: 64.0986 cm^3
• 极化性: 25.215096 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: 2.02
• LOG S: -2.94
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3