(2E)-N-{3-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]propyl}-3-phenylprop-2-enamide

• ChemBase ID: 223172
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H20N4O3/c26-18(12-11-15-7-2-1-3-8-15)22-13-6-14-23-21(28)19-24-17-10-5-4-9-16(17)20(27)25-19/h1-5,7-12H,6,13-14H2,(H,22,26)(H,23,28)(H,24,25,27)/b12-11+
• InChIKey: SLIUXHHTSVIURG-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{3-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]propyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-{3-[(4-oxo-3H-quinazolin-2-yl)formamido]propyl}-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164279082
• PubChem CID: 30340738

CALCULATED PROPERTIES

• Acid pKa: 7.7963176
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5890291
• LogD (pH = 7.4): 1.4638656
• Log P: 1.5910226
• Molar Refractivity: 108.5789 cm^3
• Polarizability: 39.71977 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds