6-fluoro-2-oxo-N-[2-(pyrazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 455505
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: c12C(C(=O)NCCc3nccnc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1cnccn1)F
• InChI: InChI=1S/C16H15FN4O2/c17-10-1-2-14-12(7-10)13(8-15(22)21-14)16(23)20-4-3-11-9-18-5-6-19-11/h1-2,5-7,9,13H,3-4,8H2,(H,20,23)(H,21,22)
• InChIKey: AWPKIDNCNPMQIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-[2-(pyrazin-2-yl)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[2-(pyrazin-2-yl)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(2-pyrazinyl)ethyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.731064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09359273
• LogD (pH = 7.4): -0.0935886
• Log P: -0.09358836
• 摩尔折射率: 81.8371 cm^3
• 极化性: 30.582603 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.56
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4