N-ethyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[4-(propan-2-yl)phenyl]methyl}acetamide

• ChemBase编号: 827045
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C1(=O)N(CC(=O)N(Cc2ccc(cc2)C(C)C)CC)CCO1
• Canonical SMILES: CCN(C(=O)CN1CCOC1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C17H24N2O3/c1-4-18(16(20)12-19-9-10-22-17(19)21)11-14-5-7-15(8-6-14)13(2)3/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: MEMXXCRLPIVNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-{[4-(propan-2-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-ethyl-N-[(4-isopropylphenyl)methyl]-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-ethyl-N-(4-isopropylbenzyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.344254
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.309513
• LogD (pH = 7.4): 2.309513
• Log P: 2.309513
• 摩尔折射率: 85.1661 cm^3
• 极化性: 32.889923 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.73
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6