N-[(2-chloro-6-fluorophenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide

• ChemBase编号: 669512
• 分子式: C16H18ClFN2O4
• 平均质量: 356.7765232
• 单一同位素质量: 356.09391297
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H18ClFN2O4/c1-4-19(8-10-11(17)6-5-7-12(10)18)13(21)9-20-14(22)16(2,3)24-15(20)23/h5-7H,4,8-9H2,1-3H3
• InChIKey: YFTQOBCKFKENTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide
• 别名: N-(2-chloro-6-fluorobenzyl)-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 16.045822
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4505668
• LogD (pH = 7.4): 2.4505668
• Log P: 2.4505668
• 摩尔折射率: 85.2828 cm^3
• 极化性: 32.925457 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.27
• LOG S: -3.74
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5