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

• ChemBase ID: 221846
• Molecular Formular: C20H19N3O6
• Molecular Mass: 397.38136
• Monoisotopic Mass: 397.12738534
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C20H19N3O6/c1-27-16-8-14-15(9-17(16)28-2)21-11-23(19(14)25)10-18(24)22-13-6-4-12(5-7-13)20(26)29-3/h4-9,11H,10H2,1-3H3,(H,22,24)
• InChIKey: NBQJWVKSHCIRQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277756
• PubChem CID: 29148412

CALCULATED PROPERTIES

• Acid pKa: 12.129407
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5483228
• LogD (pH = 7.4): 1.548823
• Log P: 1.5488375
• Molar Refractivity: 107.1097 cm^3
• Polarizability: 39.003944 Å^3
• Polar Surface Area: 106.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds