3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide

• ChemBase ID: 313178
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: c1ccc2c(c1)c(=O)[nH]c(n2)CCC(=O)N[C@H](c1ccccc1)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C)CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C19H19N3O2/c1-13(14-7-3-2-4-8-14)20-18(23)12-11-17-21-16-10-6-5-9-15(16)19(24)22-17/h2-10,13H,11-12H2,1H3,(H,20,23)(H,21,22,24)/t13-/m0/s1
• InChIKey: QIHBWVVVRYYYRO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
• IUPAC Traditional name: 3-(4-oxo-3H-quinazolin-2-yl)-N-[(1S)-1-phenylethyl]propanamide
• Synonyms: ME0328

Database IDs

• CAS Number: 1445251-22-8

CALCULATED PROPERTIES

• Acid pKa: 9.909813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1547854
• LogD (pH = 7.4): 2.1549654
• Log P: 2.1560848
• Molar Refractivity: 94.0335 cm^3
• Polarizability: 34.985874 Å^3
• Polar Surface Area: 70.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PARP

Product Information

• Salt Data: Free Base