methyl 3-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]propanoate

• ChemBase ID: 222932
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H17N3O4/c1-22-14(20)6-8-16-13(19)7-9-18-10-17-12-5-3-2-4-11(12)15(18)21/h2-5,10H,6-9H2,1H3,(H,16,19)
• InChIKey: FZRAZJMNQLZUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]propanoate
• IUPAC Traditional name: methyl 3-[3-(4-oxoquinazolin-3-yl)propanamido]propanoate

Database IDs

• PubChem SID: 164278842
• PubChem CID: 30898910

CALCULATED PROPERTIES

• Acid pKa: 15.08881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06136705
• LogD (pH = 7.4): -0.058992907
• Log P: -0.058962543
• Molar Refractivity: 80.8521 cm^3
• Polarizability: 29.920902 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds