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

• ChemBase编号: 372409
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: c1(c(=O)c(cn(c1)Cc1n(ccn1)CC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCn1ccnc1Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C18H17N3O4/c1-2-21-9-8-19-16(21)12-20-10-14(18(23)24)17(22)15(11-20)25-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,23,24)
• InChIKey: MDDKNDSTOWFOCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7977393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7552345
• LogD (pH = 7.4): 0.24111868
• Log P: 0.77519476
• 摩尔折射率: 91.7524 cm^3
• 极化性: 34.446125 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.78
• 极化表面积: 86.35 Å^2
• 可自由旋转的化学键: 6