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

• ChemBase编号: 705109
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(=O)c(cn(c1)Cc1n(cnc1)CC(C)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: CC(Cn1cncc1Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)C
• InChI: InChI=1S/C20H21N3O4/c1-14(2)9-23-13-21-8-15(23)10-22-11-17(20(25)26)19(24)18(12-22)27-16-6-4-3-5-7-16/h3-8,11-14H,9-10H2,1-2H3,(H,25,26)
• InChIKey: FPLOTVQRJKDABY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6507614
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9357105
• LogD (pH = 7.4): 0.9708185
• Log P: 1.9766202
• 摩尔折射率: 101.2985 cm^3
• 极化性: 38.115135 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.78
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 7