4-[6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamido]benzamide

• ChemBase ID: 222641
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(=O)n(cnc2c1cccc2)CCCCCC(=O)Nc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N)CCCCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O3/c22-20(27)15-9-11-16(12-10-15)24-19(26)8-2-1-5-13-25-14-23-18-7-4-3-6-17(18)21(25)28/h3-4,6-7,9-12,14H,1-2,5,8,13H2,(H2,22,27)(H,24,26)
• InChIKey: QXGPLRVLIPJDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-(4-oxo-3,4-dihydroquinazolin-3-yl)hexanamido]benzamide
• IUPAC Traditional name: 4-[6-(4-oxoquinazolin-3-yl)hexanamido]benzamide

Database IDs

• PubChem SID: 164278551
• PubChem CID: 39378329

CALCULATED PROPERTIES

• Acid pKa: 13.560692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1241024
• LogD (pH = 7.4): 2.1261284
• Log P: 2.1261547
• Molar Refractivity: 109.8928 cm^3
• Polarizability: 39.66687 Å^3
• Polar Surface Area: 104.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds