2-[(2S)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]benzamide

• ChemBase ID: 212930
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: n1(c(=O)c2c(nc1)cccc2)[C@H](C(=O)Nc1c(C(=O)N)cccc1)C
• Canonical SMILES: NC(=O)c1ccccc1NC(=O)[C@@H](n1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H16N4O3/c1-11(17(24)21-15-9-5-2-6-12(15)16(19)23)22-10-20-14-8-4-3-7-13(14)18(22)25/h2-11H,1H3,(H2,19,23)(H,21,24)/t11-/m0/s1
• InChIKey: CZHUTVZXWGOQIZ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]benzamide
• IUPAC Traditional name: 2-[(2S)-2-(4-oxoquinazolin-3-yl)propanamido]benzamide

Database IDs

• PubChem SID: 164268840
• PubChem CID: 16404753

CALCULATED PROPERTIES

• Acid pKa: 11.9991045
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9289615
• LogD (pH = 7.4): 1.9300829
• Log P: 1.9301076
• Molar Refractivity: 95.7303 cm^3
• Polarizability: 34.161045 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds