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

• ChemBase ID: 223380
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H20N4O3/c1-10(2)14(21)17-8-5-9-18-16(23)13-19-12-7-4-3-6-11(12)15(22)20-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,17,21)(H,18,23)(H,19,20,22)
• InChIKey: LYSCEYBCTGUGGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279290
• PubChem CID: 30340823

CALCULATED PROPERTIES

• Acid pKa: 7.796317
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.47316393
• LogD (pH = 7.4): 0.34795633
• Log P: 0.47511277
• Molar Refractivity: 87.3641 cm^3
• Polarizability: 32.174854 Å^3
• Polar Surface Area: 99.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds