2-[(E)-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 189919
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: n1(c(=O)c2c(nc1/C=C/c1c(O)cccc1)cccc2)CCCO
• Canonical SMILES: OCCCn1c(/C=C/c2ccccc2O)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N2O3/c22-13-5-12-21-18(11-10-14-6-1-4-9-17(14)23)20-16-8-3-2-7-15(16)19(21)24/h1-4,6-11,22-23H,5,12-13H2/b11-10+
• InChIKey: BIFUFLRORSZRBD-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[(E)-2-(2-hydroxyphenyl)ethenyl]-3-(3-hydroxypropyl)quinazolin-4-one

Database IDs

• PubChem SID: 164245829
• PubChem CID: 5729927

CALCULATED PROPERTIES

• Acid pKa: 9.278237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4217365
• LogD (pH = 7.4): 2.4171524
• Log P: 2.4228408
• Molar Refractivity: 95.8414 cm^3
• Polarizability: 34.836067 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds