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

• ChemBase ID: 222102
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-15-6-4-14(5-7-15)12-22-20(25)8-9-24-13-23-17-11-19(29-3)18(28-2)10-16(17)21(24)26/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,25)
• InChIKey: NESRQMLMHKFFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278012
• PubChem CID: 39377652

CALCULATED PROPERTIES

• Acid pKa: 14.582363
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3305933
• LogD (pH = 7.4): 1.3315939
• Log P: 1.3316066
• Molar Refractivity: 109.3012 cm^3
• Polarizability: 40.74021 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds