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

• ChemBase ID: 223490
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(=O)n(cnc2c1cccc2)CCCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)OCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N2O3/c23-19(12-11-16-7-2-1-3-8-16)25-14-6-13-22-15-21-18-10-5-4-9-17(18)20(22)24/h1-5,7-12,15H,6,13-14H2/b12-11+
• InChIKey: JHSHAPCHKYFOLR-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279400
• PubChem CID: 30338592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3500845
• LogD (pH = 7.4): 3.35214
• Log P: 3.3521664
• Molar Refractivity: 98.5215 cm^3
• Polarizability: 36.21764 Å^3
• Polar Surface Area: 58.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds