3-(4-hydroxyphenyl)-2-(2-methylpropyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 188722
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: n1(c(=O)c2c(nc1CC(C)C)cccc2)c1ccc(cc1)O
• Canonical SMILES: CC(Cc1nc2ccccc2c(=O)n1c1ccc(cc1)O)C
• InChI: InChI=1S/C18H18N2O2/c1-12(2)11-17-19-16-6-4-3-5-15(16)18(22)20(17)13-7-9-14(21)10-8-13/h3-10,12,21H,11H2,1-2H3
• InChIKey: RLCCIQDXTQETTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-(2-methylpropyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-(2-methylpropyl)quinazolin-4-one

Database IDs

• PubChem SID: 164244632
• PubChem CID: 904630

CALCULATED PROPERTIES

• Acid pKa: 9.150652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7835367
• LogD (pH = 7.4): 3.776037
• Log P: 3.7836332
• Molar Refractivity: 87.8216 cm^3
• Polarizability: 32.72026 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds