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

• ChemBase编号: 839505
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c12C(C(=O)NCCNc3ncccc3C)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCNc1ncccc1C)F
• InChI: InChI=1S/C18H19FN4O2/c1-11-3-2-6-20-17(11)21-7-8-22-18(25)14-10-16(24)23-15-5-4-12(19)9-13(14)15/h2-6,9,14H,7-8,10H2,1H3,(H,20,21)(H,22,25)(H,23,24)
• InChIKey: CHUWTWLVQWBNTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.844345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.21065542
• LogD (pH = 7.4): 1.293033
• Log P: 1.4635042
• 摩尔折射率: 94.8417 cm^3
• 极化性: 34.3555 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: 1.35
• LOG S: -2.85
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5