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

• ChemBase ID: 223407
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C22H24N4O3/c1-14(2)15-8-10-16(11-9-15)20(27)23-12-5-13-24-22(29)19-25-18-7-4-3-6-17(18)21(28)26-19/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,27)(H,24,29)(H,25,26,28)
• InChIKey: XVBZFVHTXVZFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279317
• PubChem CID: 30340416

CALCULATED PROPERTIES

• Acid pKa: 7.796317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.328826
• LogD (pH = 7.4): 2.2036178
• Log P: 2.3307743
• Molar Refractivity: 113.024 cm^3
• Polarizability: 41.438637 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds