2-(2,4-dichlorophenoxy)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide

• ChemBase编号: 689541
• 分子式: C13H14Cl2N2O4
• 平均质量: 333.16726
• 单一同位素质量: 332.0330623
• SMILES: C1(=O)N(CCNC(=O)COc2c(cc(cc2)Cl)Cl)CCO1
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCCN1CCOC1=O
• InChI: InChI=1S/C13H14Cl2N2O4/c14-9-1-2-11(10(15)7-9)21-8-12(18)16-3-4-17-5-6-20-13(17)19/h1-2,7H,3-6,8H2,(H,16,18)
• InChIKey: XJPVUDKRJZQCAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.352123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6116858
• LogD (pH = 7.4): 1.6116853
• Log P: 1.6116858
• 摩尔折射率: 76.8792 cm^3
• 极化性: 30.23355 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 1.97
• LOG S: -3.31
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6