N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide

• ChemBase编号: 457431
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N(CCOc1cc(C)ccc1C)C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)16-12-25-19(23)21(16)11-18(22)20(5)8-9-24-17-10-14(3)6-7-15(17)4/h6-7,10,13,16H,8-9,11-12H2,1-5H3/t16-/m1/s1
• InChIKey: TYBLLIONYUGGSC-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 18.387083
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9581854
• LogD (pH = 7.4): 2.9581854
• Log P: 2.9581854
• 摩尔折射率: 95.6631 cm^3
• 极化性: 37.18929 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.45
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7