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

• ChemBase编号: 696631
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1c(onc1C)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H21N3O4/c1-12-15(13(2)25-19-12)9-20(3)17(22)10-21-16(11-24-18(21)23)14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3/t16-/m1/s1
• InChIKey: NJIITMKAYOLLPW-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 18.347975
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1873705
• LogD (pH = 7.4): 1.1874125
• Log P: 1.187413
• 摩尔折射率: 91.6927 cm^3
• 极化性: 34.750065 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.92
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5