5-(3-fluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

• ChemBase编号: 94481
• 分子式: C10H7FN2O3
• 平均质量: 222.1725832
• 单一同位素质量: 222.04407031
• SMILES: [nH]1c(c(c2cc(ccc2)F)[nH]c1=O)C(=O)O
• Canonical SMILES: Fc1cccc(c1)c1[nH]c(=O)[nH]c1C(=O)O
• InChI: InChI=1S/C10H7FN2O3/c11-6-3-1-2-5(4-6)7-8(9(14)15)13-10(16)12-7/h1-4H,(H,14,15)(H2,12,13,16)
• InChIKey: OAJKEHSHJIUGIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-(3-fluorophenyl)-2-oxo-1,3-dihydroimidazole-4-carboxylic acid
• 别名: 5-(3-fluorophenyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylic acid

登记号

• MDL号: MFCD08458028
• PubChem SID: 162081135
• PubChem CID: 26985139

理论计算性质

• Acid pKa: 2.863037
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.885268
• LogD (pH = 7.4): -2.789044
• Log P: 0.7003578
• 摩尔折射率: 53.5494 cm^3
• 极化性: 19.48575 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true