3-(4-methoxyphenyl)-N-(3-methylbutyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 222510
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: n1(c(=O)c2c(nc1)cc(C(=O)NCCC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cnc2c(c1=O)ccc(c2)C(=O)NCCC(C)C
• InChI: InChI=1S/C21H23N3O3/c1-14(2)10-11-22-20(25)15-4-9-18-19(12-15)23-13-24(21(18)26)16-5-7-17(27-3)8-6-16/h4-9,12-14H,10-11H2,1-3H3,(H,22,25)
• InChIKey: PBAHWVSRRWAHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-(3-methylbutyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: 3-(4-methoxyphenyl)-N-(3-methylbutyl)-4-oxoquinazoline-7-carboxamide

Database IDs

• PubChem SID: 164278420
• PubChem CID: 39378174

CALCULATED PROPERTIES

• Acid pKa: 13.826153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1339393
• LogD (pH = 7.4): 3.1339393
• Log P: 3.1339395
• Molar Refractivity: 106.4342 cm^3
• Polarizability: 39.30987 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds