6-fluoro-2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 532441
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c12C(C(=O)NCCCCc3ncccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCCc1ccccn1)F
• InChI: InChI=1S/C19H20FN3O2/c20-13-7-8-17-15(11-13)16(12-18(24)23-17)19(25)22-10-4-2-6-14-5-1-3-9-21-14/h1,3,5,7-9,11,16H,2,4,6,10,12H2,(H,22,25)(H,23,24)
• InChIKey: BARJFCDIVUQRLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85424
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5247009
• LogD (pH = 7.4): 1.8507969
• Log P: 1.857314
• 摩尔折射率: 93.35 cm^3
• 极化性: 35.03273 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.37
• LOG S: -1.56
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6