(2E)-N-(8-methoxy-2-methylquinolin-4-yl)-3-(pyridin-4-yl)prop-2-enamide

• ChemBase ID: 221649
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(c2c(nc(c1)C)c(OC)ccc2)NC(=O)/C=C/c1ccncc1
• Canonical SMILES: COc1cccc2c1nc(C)cc2NC(=O)/C=C/c1ccncc1
• InChI: InChI=1S/C19H17N3O2/c1-13-12-16(15-4-3-5-17(24-2)19(15)21-13)22-18(23)7-6-14-8-10-20-11-9-14/h3-12H,1-2H3,(H,21,22,23)/b7-6+
• InChIKey: YTSOCJJRJHTXML-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(8-methoxy-2-methylquinolin-4-yl)-3-(pyridin-4-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-(8-methoxy-2-methylquinolin-4-yl)-3-(pyridin-4-yl)prop-2-enamide

Database IDs

• PubChem SID: 164277559
• PubChem CID: 24220814

CALCULATED PROPERTIES

• Acid pKa: 13.726251
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3414059
• LogD (pH = 7.4): 2.481928
• Log P: 2.4840693
• Molar Refractivity: 94.1563 cm^3
• Polarizability: 36.49444 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds