5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 182520
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1C(=O)C(NC1=O)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C1NC(=O)NC1=O)C
• InChI: InChI=1S/C14H18N2O3/c1-9(2)7-8-19-11-5-3-10(4-6-11)12-13(17)16-14(18)15-12/h3-6,9,12H,7-8H2,1-2H3,(H2,15,16,17,18)
• InChIKey: NJNLELAIPSFDOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[4-(3-methylbutoxy)phenyl]imidazolidine-2,4-dione

登记号

• PubChem SID: 164238430
• PubChem CID: 2835312

理论计算性质

• Acid pKa: 9.56461
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9394188
• LogD (pH = 7.4): 1.9365269
• Log P: 1.9394557
• 摩尔折射率: 70.2894 cm^3
• 极化性: 27.437368 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5
• 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