N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase ID: 551080
• Molecular Formular: C22H20N4O
• Molecular Mass: 356.4204
• Monoisotopic Mass: 356.16371128
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)NC(c1ncc[nH]1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C22H20N4O/c1-14-7-9-16(10-8-14)20-13-18(17-5-3-4-6-19(17)26-20)22(27)25-15(2)21-23-11-12-24-21/h3-13,15H,1-2H3,(H,23,24)(H,25,27)
• InChIKey: SHNNNBXRSQKMCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)quinoline-4-carboxamide
• Synonyms: N-[1-(1H-imidazol-2-yl)ethyl]-2-(4-methylphenyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.538818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4039707
• LogD (pH = 7.4): 3.9782455
• Log P: 3.9996476
• Molar Refractivity: 105.1481 cm^3
• Polarizability: 42.665134 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.47
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4