ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate

• ChemBase编号: 113093
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(c(C(=O)OCC)[nH]cn1)C(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)c1[nH]cnc1C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C14H15N3O3/c1-3-20-14(19)12-11(15-8-16-12)13(18)17-10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: YLZFLAXCYHWLKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 5-[(4-methylphenyl)carbamoyl]-3H-imidazole-4-carboxylate
• 别名: Ethyl 4-{[(4-methylphenyl)amino]carbonyl}-1H-imidazole-5-carboxylate

登记号

• MDL号: MFCD00805794
• PubChem SID: 162097699
• PubChem CID: 847566

理论计算性质

• Acid pKa: 5.8908515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9956087
• LogD (pH = 7.4): 1.2361645
• Log P: 2.1262183
• 摩尔折射率: 75.8669 cm^3
• 极化性: 27.82843 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.095

产品相关信息

• 纯度: 95+%