N-[(4-methoxyphenyl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 221310
• Molecular Formular: C17H15N3O3
• Molecular Mass: 309.3193
• Monoisotopic Mass: 309.11134136
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H15N3O3/c1-23-12-8-6-11(7-9-12)10-18-17(22)15-19-14-5-3-2-4-13(14)16(21)20-15/h2-9H,10H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: WUUGODPUBJOWHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide

Database IDs

• PubChem SID: 164277220
• PubChem CID: 42507465

CALCULATED PROPERTIES

• Acid pKa: 7.7900934
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7146039
• LogD (pH = 7.4): 1.5879053
• Log P: 1.7165699
• Molar Refractivity: 86.9795 cm^3
• Polarizability: 31.993832 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds