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

• ChemBase编号: 633090
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: N1(C(=O)OC[C@@H]1C(C)C)CC(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)OC[C@@H]1C(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H28N4O4/c1-6-20(8-14-18-15(25-19-14)7-11(2)3)16(22)9-21-13(12(4)5)10-24-17(21)23/h11-13H,6-10H2,1-5H3/t13-/m1/s1
• InChIKey: CRQSYPLPBAFPMU-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-[(4S)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]acetamide
• IUPAC传统名: N-ethyl-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 18.299133
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3658278
• LogD (pH = 7.4): 2.3658278
• Log P: 2.3658278
• 摩尔折射率: 92.7337 cm^3
• 极化性: 35.455032 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.71
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 8