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

• ChemBase编号: 842379
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)CN1C(=O)OC[C@@H]1c1ccccc1)C)C
• InChI: InChI=1S/C19H24N4O4/c1-13(2)9-16-20-17(27-21-16)10-22(3)18(24)11-23-15(12-26-19(23)25)14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3/t15-/m1/s1
• InChIKey: SIVSJRZGMBNJCE-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-methyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-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: 18.311577
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5179908
• LogD (pH = 7.4): 2.5179908
• Log P: 2.5179908
• 摩尔折射率: 98.8535 cm^3
• 极化性: 37.650444 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.78
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7