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

• ChemBase ID: 224093
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)c1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C22H24N4O4/c1-14(2)30-16-10-8-15(9-11-16)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: BSAAIWSDUILPSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280003
• PubChem CID: 30340588

CALCULATED PROPERTIES

• Acid pKa: 7.796317
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6995283
• LogD (pH = 7.4): 1.5743203
• Log P: 1.7014768
• Molar Refractivity: 114.4638 cm^3
• Polarizability: 42.21229 Å^3
• Polar Surface Area: 108.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds