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

• ChemBase ID: 222997
• Molecular Formular: C25H23N3O2
• Molecular Mass: 397.46902
• Monoisotopic Mass: 397.17902699
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1ccc(C(=O)NCCCc2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnc2c(c1=O)cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C25H23N3O2/c29-24(26-16-6-9-19-7-2-1-3-8-19)21-14-12-20(13-15-21)17-28-18-27-23-11-5-4-10-22(23)25(28)30/h1-5,7-8,10-15,18H,6,9,16-17H2,(H,26,29)
• InChIKey: PZHCHMRVAWKEHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278907
• PubChem CID: 45490626

CALCULATED PROPERTIES

• Acid pKa: 14.934707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2038393
• LogD (pH = 7.4): 4.204897
• Log P: 4.2049103
• Molar Refractivity: 120.3524 cm^3
• Polarizability: 44.36557 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds