8-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 556629
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)Cc1nccn1C
• InChI: InChI=1S/C17H17FN4O3/c1-21-6-5-19-15(21)10-22(7-8-23)17(25)13-9-14(24)11-3-2-4-12(18)16(11)20-13/h2-6,9,23H,7-8,10H2,1H3,(H,20,24)
• InChIKey: XYQGGBKRUAJMNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.296204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.017727077
• LogD (pH = 7.4): 0.21259281
• Log P: 0.35477477
• 摩尔折射率: 92.2394 cm^3
• 极化性: 33.194912 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.74
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5