2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

• ChemBase编号: 698925
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(C(c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(N(C(=O)CN1C(=O)OC(C1=O)(C)C)C)C
• InChI: InChI=1S/C16H19FN2O4/c1-10(11-5-7-12(17)8-6-11)18(4)13(20)9-19-14(21)16(2,3)23-15(19)22/h5-8,10H,9H2,1-4H3
• InChIKey: JPKRQUKYUNDEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.047602
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9062892
• LogD (pH = 7.4): 1.9062892
• Log P: 1.9062892
• 摩尔折射率: 80.1482 cm^3
• 极化性: 30.972359 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.2
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4