2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3-methylbutyl)acetamide

• ChemBase ID: 226229
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)O)CC(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)Cn1c(C)nc2c(c1=O)cc(cc2)O)C
• InChI: InChI=1S/C16H21N3O3/c1-10(2)6-7-17-15(21)9-19-11(3)18-14-5-4-12(20)8-13(14)16(19)22/h4-5,8,10,20H,6-7,9H2,1-3H3,(H,17,21)
• InChIKey: HWDVQQQCWNCHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-hydroxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3-methylbutyl)acetamide
• IUPAC Traditional name: 2-(6-hydroxy-2-methyl-4-oxoquinazolin-3-yl)-N-(3-methylbutyl)acetamide

Database IDs

• PubChem SID: 164282139
• PubChem CID: 71692193

CALCULATED PROPERTIES

• Acid pKa: 8.650602
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1930027
• LogD (pH = 7.4): 1.1756083
• Log P: 1.1991861
• Molar Refractivity: 85.4932 cm^3
• Polarizability: 31.550533 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds