8-fluoro-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 495207
• 分子式: C16H12FN3O2
• 平均质量: 297.2837832
• 单一同位素质量: 297.09135486
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCc1cnccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCc1cccnc1
• InChI: InChI=1S/C16H12FN3O2/c17-12-5-1-4-11-14(21)7-13(20-15(11)12)16(22)19-9-10-3-2-6-18-8-10/h1-8H,9H2,(H,19,22)(H,20,21)
• InChIKey: DHZBFFUHAPKUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-(pyridin-3-ylmethyl)-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-4-oxo-N-(pyridin-3-ylmethyl)-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.342876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5653553
• LogD (pH = 7.4): 1.3356233
• Log P: 1.6437925
• 摩尔折射率: 81.715 cm^3
• 极化性: 29.352528 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.73
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3