2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 221801
• Molecular Formular: C21H23N3O7
• Molecular Mass: 429.42322
• Monoisotopic Mass: 429.15360009
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2ncn(c(=O)c2cc1OC)CC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H23N3O7/c1-27-15-8-13-14(9-16(15)28-2)22-11-24(21(13)26)10-19(25)23-12-6-17(29-3)20(31-5)18(7-12)30-4/h6-9,11H,10H2,1-5H3,(H,23,25)
• InChIKey: ADQZZPKUSNBMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3,4,5-trimethoxyphenyl)acetamide

Database IDs

• PubChem SID: 164277711
• PubChem CID: 29148292

CALCULATED PROPERTIES

• Acid pKa: 12.194893
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.0718321
• LogD (pH = 7.4): 1.0723333
• Log P: 1.0723467
• Molar Refractivity: 114.474 cm^3
• Polarizability: 42.160984 Å^3
• Polar Surface Area: 107.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds