2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

• ChemBase ID: 225952
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NC1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H27N3O5/c1-12-21-15-9-17(27-5)16(26-4)8-14(15)19(25)23(12)11-18(24)22-13-6-7-28-20(2,3)10-13/h8-9,13H,6-7,10-11H2,1-5H3,(H,22,24)
• InChIKey: PHVYWHSPLJVBMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,7-dimethoxy-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)-N-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC Traditional name: 2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)-N-(2,2-dimethyloxan-4-yl)acetamide

Database IDs

• PubChem SID: 164281862
• PubChem CID: 71691950

CALCULATED PROPERTIES

• Acid pKa: 14.630027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23409306
• LogD (pH = 7.4): 0.2348193
• Log P: 0.23482859
• Molar Refractivity: 105.549 cm^3
• Polarizability: 39.668674 Å^3
• Polar Surface Area: 89.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds