1-[2-methoxy-5-(methylcarbamoyl)phenyl]-1H-imidazole-4-carboxylic acid

• ChemBase编号: 613163
• 分子式: C13H13N3O4
• 平均质量: 275.26002
• 单一同位素质量: 275.09060591
• SMILES: c1(ncn(c1)c1cc(C(=O)NC)ccc1OC)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(c(c1)n1cnc(c1)C(=O)O)OC
• InChI: InChI=1S/C13H13N3O4/c1-14-12(17)8-3-4-11(20-2)10(5-8)16-6-9(13(18)19)15-7-16/h3-7H,1-2H3,(H,14,17)(H,18,19)
• InChIKey: FTEBOYHGGKQSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-(methylcarbamoyl)phenyl]-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 1-[2-methoxy-5-(methylcarbamoyl)phenyl]imidazole-4-carboxylic acid
• 别名: 1-{2-methoxy-5-[(methylamino)carbonyl]phenyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2221832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8200768
• LogD (pH = 7.4): -2.2557027
• Log P: -0.5552483
• 摩尔折射率: 81.3289 cm^3
• 极化性: 27.00818 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -1.6
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4