2-(4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]quinoline-4-carboxamide

• ChemBase ID: 313589
• Molecular Formular: C20H19FN2O2
• Molecular Mass: 338.3754632
• Monoisotopic Mass: 338.14305608
• SMILES: c1(C(=O)N[C@H](CO)CC)cc(nc2c1cccc2)c1ccc(cc1)F
• Canonical SMILES: CC[C@H](NC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)F)CO
• InChI: InChI=1S/C20H19FN2O2/c1-2-15(12-24)22-20(25)17-11-19(13-7-9-14(21)10-8-13)23-18-6-4-3-5-16(17)18/h3-11,15,24H,2,12H2,1H3,(H,22,25)/t15-/m0/s1
• InChIKey: NCTDAXCNORURLC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-(4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]quinoline-4-carboxamide
• Synonyms: 2-(4-fluorophenyl)-N-[(1S)-1-(hydroxymethyl)propyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.901186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.629758
• LogD (pH = 7.4): 3.629987
• Log P: 3.6299899
• Molar Refractivity: 94.1701 cm^3
• Polarizability: 38.373516 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.03
• LOG S: -4.78
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4