N-(4-carbamoylphenyl)-2-(pyridin-2-yl)quinoline-4-carboxamide

• ChemBase ID: 221952
• Molecular Formular: C22H16N4O2
• Molecular Mass: 368.38804
• Monoisotopic Mass: 368.12732577
• SMILES: c1(C(=O)Nc2ccc(C(=O)N)cc2)cc(nc2c1cccc2)c1ncccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1ccccn1)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H16N4O2/c23-21(27)14-8-10-15(11-9-14)25-22(28)17-13-20(19-7-3-4-12-24-19)26-18-6-2-1-5-16(17)18/h1-13H,(H2,23,27)(H,25,28)
• InChIKey: NEFKQTFGLRTJFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamoylphenyl)-2-(pyridin-2-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-(4-carbamoylphenyl)-2-(pyridin-2-yl)quinoline-4-carboxamide

Database IDs

• PubChem SID: 164277862
• PubChem CID: 26636560

CALCULATED PROPERTIES

• Acid pKa: 11.011341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2734823
• LogD (pH = 7.4): 3.274563
• Log P: 3.2746792
• Molar Refractivity: 106.8265 cm^3
• Polarizability: 42.491085 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds