(2E)-3-phenyl-N-(quinolin-5-yl)prop-2-enamide

• ChemBase ID: 222331
• Molecular Formular: C18H14N2O
• Molecular Mass: 274.31656
• Monoisotopic Mass: 274.11061308
• SMILES: c1(NC(=O)/C=C/c2ccccc2)c2c(nccc2)ccc1
• Canonical SMILES: O=C(Nc1cccc2c1cccn2)/C=C/c1ccccc1
• InChI: InChI=1S/C18H14N2O/c21-18(12-11-14-6-2-1-3-7-14)20-17-10-4-9-16-15(17)8-5-13-19-16/h1-13H,(H,20,21)/b12-11+
• InChIKey: NGUSYGBVBMKXQQ-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenyl-N-(quinolin-5-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-3-phenyl-N-(quinolin-5-yl)prop-2-enamide

Database IDs

• PubChem SID: 164278241
• PubChem CID: 952596

CALCULATED PROPERTIES

• Acid pKa: 13.690634
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7048993
• LogD (pH = 7.4): 3.7277427
• Log P: 3.7280428
• Molar Refractivity: 85.2585 cm^3
• Polarizability: 33.179085 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds