6-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 823961
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)Nc1cnc2n1CCCC2)F
• InChI: InChI=1S/C17H17FN4O2/c18-10-4-5-13-11(7-10)12(8-16(23)20-13)17(24)21-15-9-19-14-3-1-2-6-22(14)15/h4-5,7,9,12H,1-3,6,8H2,(H,20,23)(H,21,24)
• InChIKey: DPFMMOQYQVEVCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.436572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.627779
• LogD (pH = 7.4): 1.275324
• Log P: 1.3055006
• 摩尔折射率: 87.9613 cm^3
• 极化性: 31.986536 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.76
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2