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

• ChemBase ID: 223203
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)C
• Canonical SMILES: CC(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C14H16N4O3/c1-9(19)15-7-4-8-16-14(21)12-17-11-6-3-2-5-10(11)13(20)18-12/h2-3,5-6H,4,7-8H2,1H3,(H,15,19)(H,16,21)(H,17,18,20)
• InChIKey: LVKQLGPGPJNDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279113
• PubChem CID: 30340808

CALCULATED PROPERTIES

• Acid pKa: 7.796317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7703576
• LogD (pH = 7.4): -0.8955658
• Log P: -0.7684094
• Molar Refractivity: 78.1627 cm^3
• Polarizability: 28.513275 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds