methyl 3-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]propanoate

• ChemBase ID: 222913
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H21N3O6/c1-24-13-8-11-12(9-14(13)25-2)19-10-20(17(11)23)7-5-15(21)18-6-4-16(22)26-3/h8-10H,4-7H2,1-3H3,(H,18,21)
• InChIKey: IIDAIAGUVGKSCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)propanamido]propanoate
• IUPAC Traditional name: methyl 3-[3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)propanamido]propanoate

Database IDs

• PubChem SID: 164278823
• PubChem CID: 45490565

CALCULATED PROPERTIES

• Acid pKa: 14.626095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.37531844
• LogD (pH = 7.4): -0.37431788
• Log P: -0.37430507
• Molar Refractivity: 93.7785 cm^3
• Polarizability: 35.024113 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds