4,5-dihydroxy-1,3-dimethyl-4,5-diphenylimidazolidin-2-one

• ChemBase编号: 122446
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: N1(C(C(N(C1=O)C)(c1ccccc1)O)(c1ccccc1)O)C
• Canonical SMILES: CN1C(=O)N(C(C1(O)c1ccccc1)(O)c1ccccc1)C
• InChI: InChI=1S/C17H18N2O3/c1-18-15(20)19(2)17(22,14-11-7-4-8-12-14)16(18,21)13-9-5-3-6-10-13/h3-12,21-22H,1-2H3
• InChIKey: NXQPKFDLVDLKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dihydroxy-1,3-dimethyl-4,5-diphenylimidazolidin-2-one
• IUPAC传统名: 4,5-dihydroxy-1,3-dimethyl-4,5-diphenylimidazolidin-2-one
• 别名: 4,5-dihydroxy-1,3-dimethyl-4,5-diphenylimidazolidin-2-one

登记号

• PubChem SID: 162216799
• PubChem CID: 585892

理论计算性质

• Acid pKa: 10.597681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5484543
• LogD (pH = 7.4): 2.5481827
• Log P: 2.5484579
• 摩尔折射率: 82.2606 cm^3
• 极化性: 31.97027 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true