N-butyl-N-[(2-fluorophenyl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 557384
• 分子式: C21H21FN2O2
• 平均质量: 352.4020432
• 单一同位素质量: 352.15870614
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(Cc1c(F)cccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)Cc1ccccc1F
• InChI: InChI=1S/C21H21FN2O2/c1-2-3-12-24(14-15-8-4-6-10-17(15)22)21(26)19-13-20(25)16-9-5-7-11-18(16)23-19/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)
• InChIKey: PLFRKRPJGDRJKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-[(2-fluorophenyl)methyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-butyl-N-[(2-fluorophenyl)methyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-butyl-N-(2-fluorobenzyl)-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.274412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4083414
• LogD (pH = 7.4): 4.3574805
• Log P: 4.40904
• 摩尔折射率: 102.6422 cm^3
• 极化性: 37.571487 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.21
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 6