N-(3-hydroxyphenyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 57797
• Molecular Formular: C16H13N3O3
• Molecular Mass: 295.29272
• Monoisotopic Mass: 295.09569129
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)Nc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)NC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H13N3O3/c20-12-5-3-4-11(8-12)18-15(21)9-19-10-17-14-7-2-1-6-13(14)16(19)22/h1-8,10,20H,9H2,(H,18,21)
• InChIKey: ZUPDZQJFUVYKJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)-2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
• Synonyms: N-(3-Hydroxyphenyl)-2-(4-oxoquinazolin-3(4H)-yl)-acetamide

Database IDs

• MDL Number: MFCD03714289
• PubChem SID: 162062560
• PubChem CID: 847113

CALCULATED PROPERTIES

• Acid pKa: 9.233847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5559186
• LogD (pH = 7.4): 1.5508416
• Log P: 1.5571377
• Molar Refractivity: 84.1389 cm^3
• Polarizability: 30.080715 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false