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

• ChemBase ID: 222475
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: c12c(=O)n(cnc1cc(c(c2)OC)OC)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCn1cnc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H25N3O5/c1-28-16-6-4-15(5-7-16)8-10-23-21(26)9-11-25-14-24-18-13-20(30-3)19(29-2)12-17(18)22(25)27/h4-7,12-14H,8-11H2,1-3H3,(H,23,26)
• InChIKey: BDNFPSNCEHHCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278385
• PubChem CID: 39378134

CALCULATED PROPERTIES

• Acid pKa: 14.822741
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6192545
• LogD (pH = 7.4): 1.6202551
• Log P: 1.6202679
• Molar Refractivity: 114.0562 cm^3
• Polarizability: 42.576866 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds