4-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]benzamide

• ChemBase ID: 221950
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N4O3/c19-17(24)12-5-7-13(8-6-12)21-16(23)9-10-22-11-20-15-4-2-1-3-14(15)18(22)25/h1-8,11H,9-10H2,(H2,19,24)(H,21,23)
• InChIKey: MICOJCLFQZNUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277860
• PubChem CID: 27147576

CALCULATED PROPERTIES

• Polarizability: 34.15943 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.511684
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.94595134
• LogD (pH = 7.4): 0.9483255
• Log P: 0.9483561
• Molar Refractivity: 95.9358 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds