5,5-dimethyl-3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-1,3-oxazolidine-2,4-dione

• ChemBase编号: 621239
• 分子式: C17H20N2O5
• 平均质量: 332.3511
• 单一同位素质量: 332.13722175
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(OCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCOC(C1)c1ccccc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H20N2O5/c1-17(2)15(21)19(16(22)24-17)11-14(20)18-8-9-23-13(10-18)12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3
• InChIKey: DMJMLUKWCQKZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-oxo-2-(2-phenylmorpholin-4-yl)ethyl]-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.039442
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1882789
• LogD (pH = 7.4): 1.1882789
• Log P: 1.1882789
• 摩尔折射率: 84.2577 cm^3
• 极化性: 33.074238 Å^3
• 极化表面积: 76.15 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.45
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 3