2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide

• ChemBase ID: 221442
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)N
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)N
• InChI: InChI=1S/C12H13N3O4/c1-18-9-3-7-8(4-10(9)19-2)14-6-15(12(7)17)5-11(13)16/h3-4,6H,5H2,1-2H3,(H2,13,16)
• InChIKey: RMSBQNAHCPTKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamide

Database IDs

• PubChem SID: 164277352
• PubChem CID: 2445997

CALCULATED PROPERTIES

• Acid pKa: 14.797824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6963966
• LogD (pH = 7.4): -0.6958904
• Log P: -0.695884
• Molar Refractivity: 68.6293 cm^3
• Polarizability: 25.019627 Å^3
• Polar Surface Area: 94.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds