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

• ChemBase编号: 657196
• 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(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CC(c1noc(c1)CN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)C)C
• InChI: InChI=1S/C19H23N3O4/c1-13(2)16-9-15(26-20-16)10-21(3)18(23)11-22-17(12-25-19(22)24)14-7-5-4-6-8-14/h4-9,13,17H,10-12H2,1-3H3/t17-/m1/s1
• InChIKey: KQLABNXUXIMKAF-QGZVFWFLSA-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-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-N-methyl-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-[(3-isopropylisoxazol-5-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: 18.32811
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1513724
• LogD (pH = 7.4): 2.1513748
• Log P: 2.151375
• 摩尔折射率: 95.6219 cm^3
• 极化性: 36.657448 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