6-fluoro-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 767654
• 分子式: C18H21FN4O2
• 平均质量: 344.3833432
• 单一同位素质量: 344.16485415
• SMILES: n1(c(cnc1)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)F)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)C1CC(=O)Nc2c1cc(F)cc2)C
• InChI: InChI=1S/C18H21FN4O2/c1-11(2)9-23-10-20-7-13(23)8-21-18(25)15-6-17(24)22-16-4-3-12(19)5-14(15)16/h3-5,7,10-11,15H,6,8-9H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: XGHUGMCMOMHFSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.289548
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8174977
• LogD (pH = 7.4): 1.2602508
• Log P: 1.2927822
• 摩尔折射率: 93.4469 cm^3
• 极化性: 34.609695 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.83
• LOG S: -2.42
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5