2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 726177
• 分子式: C13H18N4O5
• 平均质量: 310.30582
• 单一同位素质量: 310.1277197
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1nc(on1)CC)C
• Canonical SMILES: CCc1onc(n1)CN(C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C13H18N4O5/c1-5-9-14-8(15-22-9)6-16(4)10(18)7-17-11(19)13(2,3)21-12(17)20/h5-7H2,1-4H3
• InChIKey: QMKPGCRIFIXMFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.045515
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4597032
• LogD (pH = 7.4): 0.4597032
• Log P: 0.4597032
• 摩尔折射率: 74.7074 cm^3
• 极化性: 28.31467 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.93
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 5