2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 221357
• Molecular Formular: C21H23N3O5
• Molecular Mass: 397.42442
• Monoisotopic Mass: 397.16377085
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C21H23N3O5/c1-27-15-6-4-14(5-7-15)8-9-22-20(25)12-24-13-23-17-11-19(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: RUJJKBVQVPXLRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

Database IDs

• PubChem SID: 164277267
• PubChem CID: 17445113

CALCULATED PROPERTIES

• Acid pKa: 14.60621
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3827417
• LogD (pH = 7.4): 1.3832487
• Log P: 1.3832551
• Molar Refractivity: 109.3568 cm^3
• Polarizability: 40.7421 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