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

• ChemBase编号: 393616
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C18H19FN4O3/c1-22-10-12(9-20-22)11-23(6-7-26-2)18(25)15-8-16(24)13-4-3-5-14(19)17(13)21-15/h3-5,8-10H,6-7,11H2,1-2H3,(H,21,24)
• InChIKey: FZDJBPOCTNCHHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.277819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4591101
• LogD (pH = 7.4): 1.1273721
• Log P: 1.4660256
• 摩尔折射率: 108.7155 cm^3
• 极化性: 35.08385 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.98
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6