3,4-dimethoxy-N-{3-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]propyl}benzamide

• ChemBase ID: 223828
• Molecular Formular: C21H22N4O5
• Molecular Mass: 410.42318
• Monoisotopic Mass: 410.15901982
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)NCCCNC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)NCCCNC(=O)c1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O5/c1-29-16-9-8-13(12-17(16)30-2)19(26)22-10-5-11-23-21(28)18-24-15-7-4-3-6-14(15)20(27)25-18/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,22,26)(H,23,28)(H,24,25,27)
• InChIKey: OPBQQYRLNSYFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethoxy-N-{3-[(4-oxo-3,4-dihydroquinazolin-2-yl)formamido]propyl}benzamide
• IUPAC Traditional name: 3,4-dimethoxy-N-{3-[(4-oxo-3H-quinazolin-2-yl)formamido]propyl}benzamide

Database IDs

• PubChem SID: 164279738
• PubChem CID: 30340604

CALCULATED PROPERTIES

• Acid pKa: 7.796317
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.76847416
• LogD (pH = 7.4): 0.643266
• Log P: 0.7704225
• Molar Refractivity: 111.7596 cm^3
• Polarizability: 41.088413 Å^3
• Polar Surface Area: 118.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds