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

• ChemBase ID: 224073
• Molecular Formular: C16H20N4O4
• Molecular Mass: 332.3544
• Monoisotopic Mass: 332.14845514
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCN(C(=O)COC)C
• Canonical SMILES: COCC(=O)N(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C16H20N4O4/c1-20(13(21)10-24-2)9-5-8-17-16(23)14-18-12-7-4-3-6-11(12)15(22)19-14/h3-4,6-7H,5,8-10H2,1-2H3,(H,17,23)(H,18,19,22)
• InChIKey: GGWGGJTXJXYNCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279983
• PubChem CID: 30341484

CALCULATED PROPERTIES

• Acid pKa: 7.796317
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7208028
• LogD (pH = 7.4): -0.8460113
• Log P: -0.71885484
• Molar Refractivity: 89.5128 cm^3
• Polarizability: 32.90569 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds