2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide

• ChemBase编号: 367836
• 分子式: C12H15N3O5
• 平均质量: 281.2646
• 单一同位素质量: 281.1011706
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1nocc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccon1
• InChI: InChI=1S/C12H15N3O5/c1-12(2)10(17)15(11(18)20-12)7-9(16)14(3)6-8-4-5-19-13-8/h4-5H,6-7H2,1-3H3
• InChIKey: YGOSWDKMTAEKCD-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-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(isoxazol-3-ylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.061655
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20697056
• LogD (pH = 7.4): -0.20697044
• Log P: -0.20697044
• 摩尔折射率: 66.4328 cm^3
• 极化性: 25.558428 Å^3
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.04
• 极化表面积: 92.95 Å^2
• 可自由旋转的化学键: 4