3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 222280
• Molecular Formular: C22H25N3O6
• Molecular Mass: 427.4504
• Monoisotopic Mass: 427.17433554
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H25N3O6/c1-28-17-6-5-14(9-18(17)29-2)12-23-21(26)7-8-25-13-24-16-11-20(31-4)19(30-3)10-15(16)22(25)27/h5-6,9-11,13H,7-8,12H2,1-4H3,(H,23,26)
• InChIKey: IHKYEEBIBUCOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164278190
• PubChem CID: 39377887

CALCULATED PROPERTIES

• Acid pKa: 14.52071
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1729221
• LogD (pH = 7.4): 1.1739227
• Log P: 1.1739354
• Molar Refractivity: 115.7644 cm^3
• Polarizability: 43.282383 Å^3
• Polar Surface Area: 98.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds