N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 221051
• Molecular Formular: C18H17N3O3
• Molecular Mass: 323.34588
• Monoisotopic Mass: 323.12699142
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@@H](NC(=O)c1nc2ccccc2c(=O)[nH]1)Cc1ccccc1
• InChI: InChI=1S/C18H17N3O3/c22-11-13(10-12-6-2-1-3-7-12)19-18(24)16-20-15-9-5-4-8-14(15)17(23)21-16/h1-9,13,22H,10-11H2,(H,19,24)(H,20,21,23)/t13-/m0/s1
• InChIKey: AFPLDPXQZBWSOO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164276961
• PubChem CID: 42507176

CALCULATED PROPERTIES

• Acid pKa: 7.7885776
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5305877
• LogD (pH = 7.4): 1.4035238
• Log P: 1.5325675
• Molar Refractivity: 91.2338 cm^3
• Polarizability: 33.778248 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds