5-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid

• ChemBase编号: 709294
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(c(nc[nH]1)C(=O)O)C(=O)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1[nH]cnc1C(=O)O)C
• InChI: InChI=1S/C17H16N4O4/c1-21(16(22)14-15(17(23)24)20-9-19-14)8-10-5-6-12(25-2)13-11(10)4-3-7-18-13/h3-7,9H,8H2,1-2H3,(H,19,20)(H,23,24)
• InChIKey: FLILEBLFIPTATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• IUPAC传统名: 5-{[(8-methoxyquinolin-5-yl)methyl](methyl)carbamoyl}-1H-imidazole-4-carboxylic acid
• 别名: 5-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]carbonyl}-1H-imidazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.724803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8736542
• LogD (pH = 7.4): -2.2729156
• Log P: 0.32080957
• 摩尔折射率: 89.6434 cm^3
• 极化性: 34.75549 Å^3
• 极化表面积: 108.41 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: 0.46
• LOG S: -2.08
• 极化表面积: 108.41 Å^2
• 可自由旋转的化学键: 5