(5S)-5-methyl-5-{4-[(7-methyloctyl)oxy]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 183147
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1C(=O)[C@@](NC1=O)(c1ccc(cc1)OCCCCCCC(C)C)C
• Canonical SMILES: CC(CCCCCCOc1ccc(cc1)[C@]1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C19H28N2O3/c1-14(2)8-6-4-5-7-13-24-16-11-9-15(10-12-16)19(3)17(22)20-18(23)21-19/h9-12,14H,4-8,13H2,1-3H3,(H2,20,21,22,23)/t19-/m0/s1
• InChIKey: ZNLZRICMGAJIBK-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-methyl-5-{4-[(7-methyloctyl)oxy]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: (5S)-5-methyl-5-{4-[(7-methyloctyl)oxy]phenyl}imidazolidine-2,4-dione

登记号

• PubChem SID: 164239057
• PubChem CID: 6569964

理论计算性质

• Acid pKa: 9.812643
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1504755
• LogD (pH = 7.4): 4.1488395
• Log P: 4.1504965
• 摩尔折射率: 93.4067 cm^3
• 极化性: 36.627686 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 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