2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 222874
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: c1(=O)n(cnc2c1cccc2)CCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)OCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H16N2O3/c22-18(11-10-15-6-2-1-3-7-15)24-13-12-21-14-20-17-9-5-4-8-16(17)19(21)23/h1-11,14H,12-13H2/b11-10+
• InChIKey: SVURHLWJPBGZDG-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 2-(4-oxoquinazolin-3-yl)ethyl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164278784
• PubChem CID: 30338094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2903974
• LogD (pH = 7.4): 3.2921836
• Log P: 3.2922065
• Molar Refractivity: 93.6561 cm^3
• Polarizability: 34.376625 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds