3-ethyl-2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 180769
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: n1(c(=O)c2c(nc1/C=C/c1c(c(OC)ccc1)O)cccc2)CC
• Canonical SMILES: COc1cccc(c1O)/C=C/c1nc2ccccc2c(=O)n1CC
• InChI: InChI=1S/C19H18N2O3/c1-3-21-17(20-15-9-5-4-8-14(15)19(21)23)12-11-13-7-6-10-16(24-2)18(13)22/h4-12,22H,3H2,1-2H3/b12-11+
• InChIKey: ADPPOSPSFYPNBX-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-ethyl-2-[(E)-2-(2-hydroxy-3-methoxyphenyl)ethenyl]quinazolin-4-one

Database IDs

• PubChem SID: 164236679
• PubChem CID: 5726637

CALCULATED PROPERTIES

• Acid pKa: 9.780755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2504816
• LogD (pH = 7.4): 3.2503085
• Log P: 3.25212
• Molar Refractivity: 95.8955 cm^3
• Polarizability: 34.893814 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds