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

• ChemBase ID: 227587
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: c1(=O)c2c(nc(n1CCNC(=O)CC(C)C)C)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CCNC(=O)CC(C)C)C
• InChI: InChI=1S/C18H25N3O4/c1-11(2)8-17(22)19-6-7-21-12(3)20-14-10-16(25-5)15(24-4)9-13(14)18(21)23/h9-11H,6-8H2,1-5H3,(H,19,22)
• InChIKey: PLBGMKZKQSLSIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283497
• PubChem CID: 71754715

CALCULATED PROPERTIES

• Acid pKa: 14.993173
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1343445
• LogD (pH = 7.4): 1.1357425
• Log P: 1.1357604
• Molar Refractivity: 96.3831 cm^3
• Polarizability: 35.995136 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds