methyl 4-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanoate

• ChemBase ID: 222056
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C17H21N3O6/c1-24-13-7-11-12(8-14(13)25-2)19-10-20(17(11)23)9-15(21)18-6-4-5-16(22)26-3/h7-8,10H,4-6,9H2,1-3H3,(H,18,21)
• InChIKey: MLXWCGIMDWABFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]butanoate
• IUPAC Traditional name: methyl 4-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]butanoate

Database IDs

• PubChem SID: 164277966
• PubChem CID: 39377603

CALCULATED PROPERTIES

• Acid pKa: 14.514625
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.32317
• LogD (pH = 7.4): -0.3226631
• Log P: -0.3226566
• Molar Refractivity: 93.8341 cm^3
• Polarizability: 35.024036 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