3-[2-(dimethylamino)ethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione

• ChemBase编号: 30001
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: N1(C(=O)NC(C1=O)(c1ccc([N+](=O)[O-])cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(C)c1ccc(cc1)[N+](=O)[O-])C
• InChI: InChI=1S/C14H18N4O4/c1-14(10-4-6-11(7-5-10)18(21)22)12(19)17(13(20)15-14)9-8-16(2)3/h4-7H,8-9H2,1-3H3,(H,15,20)
• InChIKey: PMZQGQSTVUSAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
• 别名: 3-(2-Dimethylamino-ethyl)-5-methyl-5-(4-nitro-phenyl)-imidazolidine-2,4-dione

登记号

• MDL号: MFCD00568397
• PubChem SID: 160993308
• PubChem CID: 3095535

理论计算性质

• Acid pKa: 5.9072223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5582448
• LogD (pH = 7.4): -1.0569091
• Log P: -1.0824033
• 摩尔折射率: 80.3578 cm^3
• 极化性: 30.207499 Å^3
• 极化表面积: 98.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false