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

• ChemBase ID: 226421
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: n1(c(=O)c2c(nc1C)cc(c(c2)OC)OC)CC(=O)NCCC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)nc(n(c2=O)CC(=O)NCCC(C)C)C
• InChI: InChI=1S/C18H25N3O4/c1-11(2)6-7-19-17(22)10-21-12(3)20-14-9-16(25-5)15(24-4)8-13(14)18(21)23/h8-9,11H,6-7,10H2,1-5H3,(H,19,22)
• InChIKey: RRIVGBCHYUTWAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282331
• PubChem CID: 71692362

CALCULATED PROPERTIES

• Acid pKa: 14.768552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1866734
• LogD (pH = 7.4): 1.1873996
• Log P: 1.1874089
• Molar Refractivity: 96.4387 cm^3
• Polarizability: 35.995064 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