5-{4-[(6-methylheptyl)oxy]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 181625
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1C(=O)C(NC1=O)c1ccc(cc1)OCCCCCC(C)C
• Canonical SMILES: CC(CCCCCOc1ccc(cc1)C1NC(=O)NC1=O)C
• InChI: InChI=1S/C17H24N2O3/c1-12(2)6-4-3-5-11-22-14-9-7-13(8-10-14)15-16(20)19-17(21)18-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,18,19,20,21)
• InChIKey: MJUZYAWJCUVOOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(6-methylheptyl)oxy]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{4-[(6-methylheptyl)oxy]phenyl}imidazolidine-2,4-dione

登记号

• PubChem SID: 164237535
• PubChem CID: 3746930

理论计算性质

• Acid pKa: 9.568589
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2731252
• LogD (pH = 7.4): 3.2702596
• Log P: 3.273162
• 摩尔折射率: 84.0924 cm^3
• 极化性: 32.94922 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds