N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 616726
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CC(c1onc(c1)CN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)C)C
• InChI: InChI=1S/C19H23N3O4/c1-13(2)17-9-15(20-26-17)10-21(3)18(23)11-22-16(12-25-19(22)24)14-7-5-4-6-8-14/h4-9,13,16H,10-12H2,1-3H3/t16-/m1/s1
• InChIKey: KQBSQZFCHLZXFK-MRXNPFEDSA-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-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-[(5-isopropylisoxazol-3-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: 18.332924
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.025009
• LogD (pH = 7.4): 2.0250099
• Log P: 2.0250099
• 摩尔折射率: 95.5746 cm^3
• 极化性: 36.659527 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6