methyl 2-hydroxy-6-(1H-imidazol-1-yl)quinoline-4-carboxylate

• ChemBase编号: 684340
• 分子式: C14H11N3O3
• 平均质量: 269.25544
• 单一同位素质量: 269.08004123
• SMILES: c12c(C(=O)OC)cc(nc1ccc(n1cncc1)c2)O
• Canonical SMILES: COC(=O)c1cc(O)nc2c1cc(cc2)n1cncc1
• InChI: InChI=1S/C14H11N3O3/c1-20-14(19)11-7-13(18)16-12-3-2-9(6-10(11)12)17-5-4-15-8-17/h2-8H,1H3,(H,16,18)
• InChIKey: HQAVNMONSHORFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-hydroxy-6-(1H-imidazol-1-yl)quinoline-4-carboxylate
• IUPAC传统名: methyl 2-hydroxy-6-(imidazol-1-yl)quinoline-4-carboxylate
• 别名: methyl 2-hydroxy-6-(1H-imidazol-1-yl)quinoline-4-carboxylate

理论计算性质

JChem

• Acid pKa: 11.089016
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7131209
• LogD (pH = 7.4): 2.1557908
• Log P: 2.1884341
• 摩尔折射率: 82.2474 cm^3
• 极化性: 29.052967 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.1
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 3