5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 234722
• 分子式: C14H12N2O2
• 平均质量: 240.25728
• 单一同位素质量: 240.08987763
• SMILES: C1(C(=O)NC(=O)N1)(c1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cccc2c1cccc2
• InChI: InChI=1S/C14H12N2O2/c1-14(12(17)15-13(18)16-14)11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H2,15,16,17,18)
• InChIKey: PIEMNNIYBRGZFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(naphthalen-1-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-(1-naphthyl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD06342791
• PubChem SID: 164290632
• PubChem CID: 240515

理论计算性质

• Acid pKa: 9.834144
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9084316
• LogD (pH = 7.4): 1.9068745
• Log P: 1.9084516
• 摩尔折射率: 66.5675 cm^3
• 极化性: 26.881636 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 105 - 107°C
• 疏水性(logP): 2.22

产品相关信息

• 纯度: 95%