1-{5-[(3-methoxyphenyl)carbamoyl]furan-2-yl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 369527
• 分子式: C16H13N3O5
• 平均质量: 327.29152
• 单一同位素质量: 327.08552053
• SMILES: n1(c2oc(C(=O)Nc3cc(OC)ccc3)cc2)cc(nc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)NC(=O)c1ccc(o1)n1cnc(c1)C(=O)O
• InChI: InChI=1S/C16H13N3O5/c1-23-11-4-2-3-10(7-11)18-15(20)13-5-6-14(24-13)19-8-12(16(21)22)17-9-19/h2-9H,1H3,(H,18,20)(H,21,22)
• InChIKey: YKMWNHAVQVRVHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3-methoxyphenyl)carbamoyl]furan-2-yl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 1-{5-[(3-methoxyphenyl)carbamoyl]furan-2-yl}imidazole-4-carboxylic acid
• 别名: 1-(5-{[(3-methoxyphenyl)amino]carbonyl}-2-furyl)-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2095178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27932075
• LogD (pH = 7.4): -1.1918521
• Log P: 0.62417793
• 摩尔折射率: 94.5315 cm^3
• 极化性: 31.19889 Å^3
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.27
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 5