1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 609006
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(c(=O)c(cn(c1)Cc1n(cnc1)CCOC)Oc1ccccc1)C(=O)O
• Canonical SMILES: COCCn1cncc1Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C19H19N3O5/c1-26-8-7-22-13-20-9-14(22)10-21-11-16(19(24)25)18(23)17(12-21)27-15-5-3-2-4-6-15/h2-6,9,11-13H,7-8,10H2,1H3,(H,24,25)
• InChIKey: ITWSJDWRFJUHGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-{[3-(2-methoxyethyl)imidazol-4-yl]methyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.670023
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.64333606
• LogD (pH = 7.4): -0.33384016
• Log P: 0.68567383
• 摩尔折射率: 98.5978 cm^3
• 极化性: 37.0027 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.37
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 8