8-fluoro-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]quinoline-2-carboxamide

• ChemBase ID: 713840
• Molecular Formular: C22H19FN4O
• Molecular Mass: 374.4108632
• Monoisotopic Mass: 374.15428947
• SMILES: n1c(C(=O)NC(CCn2cncc2)c2ccccc2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C22H19FN4O/c23-18-8-4-7-17-9-10-20(25-21(17)18)22(28)26-19(16-5-2-1-3-6-16)11-13-27-14-12-24-15-27/h1-10,12,14-15,19H,11,13H2,(H,26,28)
• InChIKey: FVTXQIBAZNFWCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-[3-(imidazol-1-yl)-1-phenylpropyl]quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9520786
• LogD (pH = 7.4): 3.4162524
• Log P: 3.484896
• Molar Refractivity: 104.8875 cm^3
• Polarizability: 40.960358 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -4.84
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6