3-(3,4-dimethoxyphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]propanamide

• ChemBase ID: 224529
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCn2cnc3c(c2=O)cccc3)ccc1OC
• InChI: InChI=1S/C21H23N3O4/c1-27-18-9-7-15(13-19(18)28-2)8-10-20(25)22-11-12-24-14-23-17-6-4-3-5-16(17)21(24)26/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,22,25)
• InChIKey: CSVNYRSHKVYRPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]propanamide
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-N-[2-(4-oxoquinazolin-3-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164280439
• PubChem CID: 52905040

CALCULATED PROPERTIES

• Acid pKa: 15.114419
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9316801
• LogD (pH = 7.4): 1.9338193
• Log P: 1.9338466
• Molar Refractivity: 107.439 cm^3
• Polarizability: 40.04218 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds