3-methyl-2-phenyl-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 124614
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N1(C(=O)c2c(NC1c1ccccc1)cccc2)C
• Canonical SMILES: CN1C(Nc2c(C1=O)cccc2)c1ccccc1
• InChI: InChI=1S/C15H14N2O/c1-17-14(11-7-3-2-4-8-11)16-13-10-6-5-9-12(13)15(17)18/h2-10,14,16H,1H3
• InChIKey: ROWPKSZILRECDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-phenyl-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 3-methyl-2-phenyl-1,2-dihydroquinazolin-4-one
• Synonyms: 3-methyl-2-phenyl-2,3-dihydroquinazolin-4(1H)-one

Database IDs

• PubChem SID: 162218967
• PubChem CID: 595284

CALCULATED PROPERTIES

• Acid pKa: 12.474046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2728426
• LogD (pH = 7.4): 3.272839
• Log P: 3.2728426
• Molar Refractivity: 72.5048 cm^3
• Polarizability: 26.846666 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true