6-fluoro-2-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 672999
• 分子式: C19H16FN5O2
• 平均质量: 365.3610432
• 单一同位素质量: 365.128803
• SMILES: c12C(C(=O)NCc3c(n4ncnc4)cccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1ccccc1n1cncn1)F
• InChI: InChI=1S/C19H16FN5O2/c20-13-5-6-16-14(7-13)15(8-18(26)24-16)19(27)22-9-12-3-1-2-4-17(12)25-11-21-10-23-25/h1-7,10-11,15H,8-9H2,(H,22,27)(H,24,26)
• InChIKey: LUGQLKJZBLVPOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.774615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4224735
• LogD (pH = 7.4): 1.4225694
• Log P: 1.4225707
• 摩尔折射率: 99.5095 cm^3
• 极化性: 36.684944 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.68
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4