5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 267628
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: N1C(=O)C(NC1=O)(c1cc(N2C(=O)OCC2)ccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C13H13N3O4/c1-13(10(17)14-11(18)15-13)8-3-2-4-9(7-8)16-5-6-20-12(16)19/h2-4,7H,5-6H2,1H3,(H2,14,15,17,18)
• InChIKey: KTNRGJYGDBFEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]imidazolidine-2,4-dione

登记号

• MDL号: MFCD16547602
• PubChem SID: 164323538
• PubChem CID: 47003064

理论计算性质

• Acid pKa: 9.794628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.46849564
• LogD (pH = 7.4): 0.46679047
• Log P: 0.46851745
• 摩尔折射率: 67.7508 cm^3
• 极化性: 26.17137 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.047

产品相关信息

• 纯度: 95%