N-[6-fluoro-2-oxo-4-(quinoxalin-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide

• ChemBase编号: 659482
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: c12c(C(c3nc4c(nc3)cccc4)CC(=O)N1)cc(c(NC(=O)C(C)C)c2)F
• Canonical SMILES: O=C1Nc2cc(NC(=O)C(C)C)c(cc2C(C1)c1cnc2c(n1)cccc2)F
• InChI: InChI=1S/C21H19FN4O2/c1-11(2)21(28)26-18-9-17-12(7-14(18)22)13(8-20(27)25-17)19-10-23-15-5-3-4-6-16(15)24-19/h3-7,9-11,13H,8H2,1-2H3,(H,25,27)(H,26,28)
• InChIKey: QASIHXLPIMSISA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6-fluoro-2-oxo-4-(quinoxalin-2-yl)-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanamide
• IUPAC传统名: N-[6-fluoro-2-oxo-4-(quinoxalin-2-yl)-3,4-dihydro-1H-quinolin-7-yl]-2-methylpropanamide
• 别名: N-(6-fluoro-2-oxo-4-quinoxalin-2-yl-1,2,3,4-tetrahydroquinolin-7-yl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 11.745865
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0170603
• LogD (pH = 7.4): 3.0170732
• Log P: 3.017092
• 摩尔折射率: 104.1048 cm^3
• 极化性: 39.852505 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: 1.73
• LOG S: -3.44
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3