4-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]benzamide

• ChemBase编号: 754748
• 分子式: C13H14N2O4
• 平均质量: 262.26126
• 单一同位素质量: 262.09535694
• SMILES: N1(C(=O)OC(C1=O)(C)C)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C13H14N2O4/c1-13(2)11(17)15(12(18)19-13)7-8-3-5-9(6-4-8)10(14)16/h3-6H,7H2,1-2H3,(H2,14,16)
• InChIKey: NAAQCUPDVABSAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0792592
• LogD (pH = 7.4): 1.0792598
• Log P: 1.0792598
• 摩尔折射率: 66.8912 cm^3
• 极化性: 25.530046 Å^3
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -1.68
• 极化表面积: 89.7 Å^2
• 可自由旋转的化学键: 3