3-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

• ChemBase ID: 221184
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1(c(=O)c2c(nc1C)cc(C(=O)NCCC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(C)nc2c(c1=O)ccc(c2)C(=O)NCCC(C)C
• InChI: InChI=1S/C22H25N3O3/c1-14(2)11-12-23-21(26)16-5-10-19-20(13-16)24-15(3)25(22(19)27)17-6-8-18(28-4)9-7-17/h5-10,13-14H,11-12H2,1-4H3,(H,23,26)
• InChIKey: RUTONMFWAKAIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-methyl-N-(3-methylbutyl)-4-oxoquinazoline-7-carboxamide

Database IDs

• PubChem SID: 164277094
• PubChem CID: 24281250

CALCULATED PROPERTIES

• Acid pKa: 13.820091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.182638
• LogD (pH = 7.4): 3.1826382
• Log P: 3.1826382
• Molar Refractivity: 110.9247 cm^3
• Polarizability: 41.14939 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