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

• ChemBase编号: 760275
• 分子式: C17H17FN4O3
• 平均质量: 344.3402832
• 单一同位素质量: 344.12846864
• SMILES: c1(C(=O)N(Cc2n(ccn2)C)CCO)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: OCCN(C(=O)c1cc(=O)[nH]c2c1ccc(c2)F)Cc1nccn1C
• InChI: InChI=1S/C17H17FN4O3/c1-21-5-4-19-15(21)10-22(6-7-23)17(25)13-9-16(24)20-14-8-11(18)2-3-12(13)14/h2-5,8-9,23H,6-7,10H2,1H3,(H,20,24)
• InChIKey: DHDYSPQKJKNLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-(2-hydroxyethyl)-N-[(1-methylimidazol-2-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.987491
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.46447593
• LogD (pH = 7.4): 0.06642441
• Log P: 0.0840846
• 摩尔折射率: 91.1938 cm^3
• 极化性: 33.263454 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: 0.13
• LOG S: -3.13
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5