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

• ChemBase ID: 222894
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)OCCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N2O3/c1-15-21-18-10-6-5-9-17(18)20(24)22(15)13-14-25-19(23)12-11-16-7-3-2-4-8-16/h2-12H,13-14H2,1H3/b12-11+
• InChIKey: RAPKNJIWMSBCFY-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278804
• PubChem CID: 30339106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3381665
• LogD (pH = 7.4): 3.3408706
• Log P: 3.3409052
• Molar Refractivity: 98.1466 cm^3
• Polarizability: 36.217365 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