2-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]benzamide

• ChemBase ID: 223021
• Molecular Formular: C19H18N4O3
• Molecular Mass: 350.37122
• Monoisotopic Mass: 350.13789046
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H18N4O3/c20-18(25)13-6-1-4-9-16(13)22-17(24)10-5-11-23-12-21-15-8-3-2-7-14(15)19(23)26/h1-4,6-9,12H,5,10-11H2,(H2,20,25)(H,22,24)
• InChIKey: GYKLMRHRNCAEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]benzamide
• IUPAC Traditional name: 2-[4-(4-oxoquinazolin-3-yl)butanamido]benzamide

Database IDs

• PubChem SID: 164278931
• PubChem CID: 4904623

CALCULATED PROPERTIES

• Acid pKa: 12.643517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8849586
• LogD (pH = 7.4): 1.8869891
• Log P: 1.8870173
• Molar Refractivity: 100.6908 cm^3
• Polarizability: 35.99612 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds