2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[(3-hydroxyphenyl)carbamoyl]methyl}acetamide

• ChemBase ID: 221378
• Molecular Formular: C20H20N4O6
• Molecular Mass: 412.396
• Monoisotopic Mass: 412.13828438
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCC(=O)Nc1cc(O)ccc1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C20H20N4O6/c1-29-16-7-14-15(8-17(16)30-2)22-11-24(20(14)28)10-19(27)21-9-18(26)23-12-4-3-5-13(25)6-12/h3-8,11,25H,9-10H2,1-2H3,(H,21,27)(H,23,26)
• InChIKey: XSBZHWZFCFCSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-{[(3-hydroxyphenyl)carbamoyl]methyl}acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-{[(3-hydroxyphenyl)carbamoyl]methyl}acetamide

Database IDs

• PubChem SID: 164277288
• PubChem CID: 29147206

CALCULATED PROPERTIES

• Acid pKa: 9.233112
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.13591899
• LogD (pH = 7.4): 0.1302148
• Log P: 0.13651197
• Molar Refractivity: 109.8688 cm^3
• Polarizability: 40.106422 Å^3
• Polar Surface Area: 129.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds