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

• ChemBase编号: 550326
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC[C@@H]1C(C)C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C16H25N3O4/c1-10(2)13-9-22-16(21)19(13)8-15(20)18(5)7-12-6-14(11(3)4)23-17-12/h6,10-11,13H,7-9H2,1-5H3/t13-/m1/s1
• InChIKey: QHZAWESZDKLESV-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.346558
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.544839
• LogD (pH = 7.4): 1.54484
• Log P: 1.54484
• 摩尔折射率: 84.7062 cm^3
• 极化性: 32.628998 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: 1.4
• LOG S: -2.75
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 6