6-fluoro-2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 643540
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c12C(C(=O)NCCNc3cnccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCNc1cccnc1)F
• InChI: InChI=1S/C17H17FN4O2/c18-11-3-4-15-13(8-11)14(9-16(23)22-15)17(24)21-7-6-20-12-2-1-5-19-10-12/h1-5,8,10,14,20H,6-7,9H2,(H,21,24)(H,22,23)
• InChIKey: UDARFHRUUPPXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-{2-[(pyridin-3-yl)amino]ethyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[2-(pyridin-3-ylamino)ethyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.824739
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.07913642
• LogD (pH = 7.4): 0.3502428
• Log P: 0.35562533
• 摩尔折射率: 89.487 cm^3
• 极化性: 32.598 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.55
• LOG S: -2.44
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5