2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(furan-3-ylmethyl)-N-methylacetamide

• ChemBase编号: 444014
• 分子式: C13H16N2O5
• 平均质量: 280.27654
• 单一同位素质量: 280.10592162
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)OC(C1=O)(C)C)Cc1ccoc1
• InChI: InChI=1S/C13H16N2O5/c1-13(2)11(17)15(12(18)20-13)7-10(16)14(3)6-9-4-5-19-8-9/h4-5,8H,6-7H2,1-3H3
• InChIKey: NLYHPUZOTOVTAF-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-(furan-3-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(furan-3-ylmethyl)-N-methylacetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-(3-furylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.0773
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48725778
• LogD (pH = 7.4): 0.48725778
• Log P: 0.4872578
• 摩尔折射率: 68.0264 cm^3
• 极化性: 26.370195 Å^3
• 极化表面积: 80.06 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: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -1.83
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4