N-{2-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]ethyl}-4-(propan-2-yl)benzamide

• ChemBase ID: 223539
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCNC(=O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(=O)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C21H22N4O3/c1-13(2)14-7-9-15(10-8-14)19(26)22-11-12-23-21(28)18-24-17-6-4-3-5-16(17)20(27)25-18/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,28)(H,24,25,27)
• InChIKey: NXMABLQGCJSSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]ethyl}-4-(propan-2-yl)benzamide
• IUPAC Traditional name: 4-isopropyl-N-{2-[(4-oxo-3H-quinazolin-2-yl)formamido]ethyl}benzamide

Database IDs

• PubChem SID: 164279449
• PubChem CID: 30339821

CALCULATED PROPERTIES

• Acid pKa: 7.7948313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2688668
• LogD (pH = 7.4): 2.1433036
• Log P: 2.2708144
• Molar Refractivity: 108.1586 cm^3
• Polarizability: 39.60129 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds