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

• ChemBase ID: 221788
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)Nc1c(C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H21N3O6/c1-4-30-21(27)13-7-5-6-8-15(13)23-19(25)11-24-12-22-16-10-18(29-3)17(28-2)9-14(16)20(24)26/h5-10,12H,4,11H2,1-3H3,(H,23,25)
• InChIKey: DZFJPHRHOHNZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277698
• PubChem CID: 29148258

CALCULATED PROPERTIES

• Acid pKa: 11.74585
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5551307
• LogD (pH = 7.4): 2.55562
• Log P: 2.5556455
• Molar Refractivity: 111.8583 cm^3
• Polarizability: 40.835472 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds