2-(4-methylphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 14361
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C1(N(C(=O)c2c(N1)cccc2)CCC)c1ccc(cc1)C
• Canonical SMILES: CCCN1C(Nc2c(C1=O)cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C18H20N2O/c1-3-12-20-17(14-10-8-13(2)9-11-14)19-16-7-5-4-6-15(16)18(20)21/h4-11,17,19H,3,12H2,1-2H3
• InChIKey: WSOPYWQFBJOLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenyl)-3-propyl-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(4-methylphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
• Synonyms: 3-Propyl-2-p-tolyl-2,3-dihydro-1H-quinazolin-4-one

Database IDs

• MDL Number: MFCD02217185
• PubChem SID: 160977668
• PubChem CID: 2888214

CALCULATED PROPERTIES

• Acid pKa: 12.456768
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.665594
• LogD (pH = 7.4): 4.665591
• Log P: 4.6655946
• Molar Refractivity: 86.8186 cm^3
• Polarizability: 32.301464 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false