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

• ChemBase编号: 757765
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12C(C(=O)NCCCNc3cnccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCNc1cccnc1)F
• InChI: InChI=1S/C18H19FN4O2/c19-12-4-5-16-14(9-12)15(10-17(24)23-16)18(25)22-8-2-7-21-13-3-1-6-20-11-13/h1,3-6,9,11,15,21H,2,7-8,10H2,(H,22,25)(H,23,24)
• InChIKey: CMXHQHYIZLMHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.849092
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.10638602
• LogD (pH = 7.4): 0.409196
• Log P: 0.41558507
• 摩尔折射率: 94.3524 cm^3
• 极化性: 34.429504 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.21
• LOG S: -2.83
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6