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

• ChemBase ID: 222621
• Molecular Formular: C22H25N3O7
• Molecular Mass: 443.4498
• Monoisotopic Mass: 443.16925016
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc2ncn(c(=O)c2cc1OC)CCC(=O)Nc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C22H25N3O7/c1-28-16-10-14-15(11-17(16)29-2)23-12-25(22(14)27)7-6-20(26)24-13-8-18(30-3)21(32-5)19(9-13)31-4/h8-12H,6-7H2,1-5H3,(H,24,26)
• InChIKey: PAXLKTGTDQJPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278531
• PubChem CID: 39378301

CALCULATED PROPERTIES

• Acid pKa: 13.840829
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.308346
• LogD (pH = 7.4): 1.3093466
• Log P: 1.3093594
• Molar Refractivity: 119.1734 cm^3
• Polarizability: 43.989986 Å^3
• Polar Surface Area: 107.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds