N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 633002
• 分子式: C22H21FN2O2
• 平均质量: 364.4127432
• 单一同位素质量: 364.15870614
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1(CCCC1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21FN2O2/c23-16-9-7-15(8-10-16)22(11-3-4-12-22)14-24-21(27)18-13-20(26)25-19-6-2-1-5-17(18)19/h1-2,5-10,13H,3-4,11-12,14H2,(H,24,27)(H,25,26)
• InChIKey: AGJXEQKNDUMPRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.358135
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8291838
• LogD (pH = 7.4): 3.8291838
• Log P: 3.8291843
• 摩尔折射率: 103.8508 cm^3
• 极化性: 38.76078 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 3.71
• LOG S: -5.03
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4