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

• ChemBase ID: 223712
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C15H18N4O3/c1-9(2)13(20)16-7-8-17-15(22)12-18-11-6-4-3-5-10(11)14(21)19-12/h3-6,9H,7-8H2,1-2H3,(H,16,20)(H,17,22)(H,18,19,21)
• InChIKey: MZLYXRYOHORPHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279622
• PubChem CID: 30340258

CALCULATED PROPERTIES

• Acid pKa: 7.7948313
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.41320518
• LogD (pH = 7.4): 0.28764233
• Log P: 0.41515303
• Molar Refractivity: 82.4987 cm^3
• Polarizability: 30.34325 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