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

• ChemBase ID: 222819
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCN(C(=O)/C=C/c1ccccc1)C
• Canonical SMILES: CN(C(=O)/C=C/c1ccccc1)CCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C22H22N4O3/c1-26(19(27)13-12-16-8-3-2-4-9-16)15-7-14-23-22(29)20-24-18-11-6-5-10-17(18)21(28)25-20/h2-6,8-13H,7,14-15H2,1H3,(H,23,29)(H,24,25,28)/b13-12+
• InChIKey: GXTHJNBZIGTEEL-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278729
• PubChem CID: 30341279

CALCULATED PROPERTIES

• Acid pKa: 7.7963176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8126718
• LogD (pH = 7.4): 1.6875412
• Log P: 1.8146987
• Molar Refractivity: 113.4756 cm^3
• Polarizability: 41.55863 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds