(2E)-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-phenylprop-2-enamide

• ChemBase ID: 224531
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N3O2/c23-18(11-10-15-6-2-1-3-7-15)20-12-13-22-14-21-17-9-5-4-8-16(17)19(22)24/h1-11,14H,12-13H2,(H,20,23)/b11-10+
• InChIKey: RAWRCEHMFGNGKX-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(4-oxoquinazolin-3-yl)ethyl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164280441
• PubChem CID: 52905049

CALCULATED PROPERTIES

• Acid pKa: 15.320298
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3275256
• LogD (pH = 7.4): 2.329685
• Log P: 2.3297126
• Molar Refractivity: 95.6059 cm^3
• Polarizability: 34.819767 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds