7-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 565304
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: c12NC(=O)CC(c1ccc(c2)F)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C1Nc2cc(F)ccc2C(C1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H15FN4O2/c1-9-6-19-11(7-18-9)8-20-16(23)13-5-15(22)21-14-4-10(17)2-3-12(13)14/h2-4,6-7,13H,5,8H2,1H3,(H,20,23)(H,21,22)
• InChIKey: LDECODWKWAPYEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.583457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1992461
• LogD (pH = 7.4): -0.19923368
• Log P: -0.19923092
• 摩尔折射率: 81.7292 cm^3
• 极化性: 30.509241 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: -0.04
• LOG S: -2.77
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3