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

• ChemBase ID: 223090
• Molecular Formular: C21H22N4O4
• Molecular Mass: 394.42378
• Monoisotopic Mass: 394.1641052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)NCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CNC(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O4/c1-29-16-8-6-15(7-9-16)10-11-22-19(26)12-23-20(27)13-25-14-24-18-5-3-2-4-17(18)21(25)28/h2-9,14H,10-13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: UFASEIUDXYDGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279000
• PubChem CID: 45490686

CALCULATED PROPERTIES

• Acid pKa: 12.199314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59217685
• LogD (pH = 7.4): 0.59329396
• Log P: 0.5933144
• Molar Refractivity: 109.2339 cm^3
• Polarizability: 40.59027 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds