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

• ChemBase ID: 223457
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 318.13280508
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)COC
• Canonical SMILES: COCC(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O4/c1-23-9-12(20)16-7-4-8-17-15(22)13-18-11-6-3-2-5-10(11)14(21)19-13/h2-3,5-6H,4,7-9H2,1H3,(H,16,20)(H,17,22)(H,18,19,21)
• InChIKey: HSRFLWFOFJGMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279367
• PubChem CID: 30340924

CALCULATED PROPERTIES

• Acid pKa: 7.796317
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9444788
• LogD (pH = 7.4): -1.0696874
• Log P: -0.94253093
• Molar Refractivity: 84.6161 cm^3
• Polarizability: 31.078043 Å^3
• Polar Surface Area: 108.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds