N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(3-phenoxypropyl)acetamide

• ChemBase编号: 343945
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(CCCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)CCCOc1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-22(13-8-14-26-18-11-6-3-7-12-18)20(24)15-23-19(16-27-21(23)25)17-9-4-2-5-10-17/h2-7,9-12,19H,8,13-16H2,1H3/t19-/m1/s1
• InChIKey: NJIKWHUUNDOQCZ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(3-phenoxypropyl)acetamide
• IUPAC传统名: N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(3-phenoxypropyl)acetamide
• 别名: N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-(3-phenoxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 18.395687
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4714723
• LogD (pH = 7.4): 2.4714723
• Log P: 2.4714723
• 摩尔折射率: 101.3145 cm^3
• 极化性: 39.55572 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.46
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8