4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,4-dihydroquinoline-2-carboxamide

• ChemBase ID: 751855
• Molecular Formular: C22H20N2O2
• Molecular Mass: 344.4064
• Monoisotopic Mass: 344.15247789
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N(CC#Cc1ccccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(=O)c2c([nH]1)cccc2)CC#Cc1ccccc1
• InChI: InChI=1S/C22H20N2O2/c1-2-14-24(15-8-11-17-9-4-3-5-10-17)22(26)20-16-21(25)18-12-6-7-13-19(18)23-20/h3-7,9-10,12-13,16H,2,14-15H2,1H3,(H,23,25)
• InChIKey: FLVSDVIBJSRPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,4-dihydroquinoline-2-carboxamide
• IUPAC Traditional name: 4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1H-quinoline-2-carboxamide
• Synonyms: 4-oxo-N-(3-phenylprop-2-yn-1-yl)-N-propyl-1,4-dihydroquinoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.248406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.294874
• LogD (pH = 7.4): 4.2410874
• Log P: 4.2956133
• Molar Refractivity: 103.4567 cm^3
• Polarizability: 38.662624 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.71
• LOG S: -3.17
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 6