N-(3-methylbutyl)-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]benzamide

• ChemBase ID: 223128
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1ccc(C(=O)NCCC(C)C)cc1
• Canonical SMILES: CC(CCNC(=O)c1ccc(cc1)Cn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H23N3O2/c1-15(2)11-12-22-20(25)17-9-7-16(8-10-17)13-24-14-23-19-6-4-3-5-18(19)21(24)26/h3-10,14-15H,11-13H2,1-2H3,(H,22,25)
• InChIKey: KFKQZQHZLPYHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylbutyl)-4-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-methylbutyl)-4-[(4-oxoquinazolin-3-yl)methyl]benzamide

Database IDs

• PubChem SID: 164279038
• PubChem CID: 45490714

CALCULATED PROPERTIES

• Acid pKa: 14.934728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3570545
• LogD (pH = 7.4): 3.3581119
• Log P: 3.3581254
• Molar Refractivity: 104.806 cm^3
• Polarizability: 38.44884 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds