3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 221919
• Molecular Formular: C18H19N5O5S
• Molecular Mass: 417.43896
• Monoisotopic Mass: 417.11068973
• SMILES: n1(c(=O)c2c(nc1)cc(c(c2)OC)OC)CC(=O)NCCC(=O)Nc1nccs1
• Canonical SMILES: COc1cc2c(cc1OC)ncn(c2=O)CC(=O)NCCC(=O)Nc1nccs1
• InChI: InChI=1S/C18H19N5O5S/c1-27-13-7-11-12(8-14(13)28-2)21-10-23(17(11)26)9-16(25)19-4-3-15(24)22-18-20-5-6-29-18/h5-8,10H,3-4,9H2,1-2H3,(H,19,25)(H,20,22,24)
• InChIKey: YPWAHUYKPTXBCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6,7-dimethoxy-4-oxo-3,4-dihydroquinazolin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetamido]-N-(1,3-thiazol-2-yl)propanamide

Database IDs

• PubChem SID: 164277829
• PubChem CID: 29148576

CALCULATED PROPERTIES

• Acid pKa: 10.768663
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.019616138
• LogD (pH = 7.4): 0.01994981
• Log P: 0.020132815
• Molar Refractivity: 107.269 cm^3
• Polarizability: 39.210064 Å^3
• Polar Surface Area: 122.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds