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

• ChemBase编号: 454912
• 分子式: C15H15FN4O2
• 平均质量: 302.3036032
• 单一同位素质量: 302.11790396
• SMILES: c12C(C(=O)NCCc3nc[nH]c3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCc1c[nH]cn1)F
• InChI: InChI=1S/C15H15FN4O2/c16-9-1-2-13-11(5-9)12(6-14(21)20-13)15(22)18-4-3-10-7-17-8-19-10/h1-2,5,7-8,12H,3-4,6H2,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: PAWSWJBYOZTODH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.024865
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.56581354
• LogD (pH = 7.4): 0.17125945
• Log P: 0.22328648
• 摩尔折射率: 79.1057 cm^3
• 极化性: 29.20145 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: -0.16
• LOG S: -2.58
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4