N-[7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylbutanamide

• ChemBase ID: 202329
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c12c(nc(NC(=O)C(CC)C)nc2)CC(c2occc2)CC1=O
• Canonical SMILES: CCC(C(=O)Nc1ncc2c(n1)CC(CC2=O)c1ccco1)C
• InChI: InChI=1S/C17H19N3O3/c1-3-10(2)16(22)20-17-18-9-12-13(19-17)7-11(8-14(12)21)15-5-4-6-23-15/h4-6,9-11H,3,7-8H2,1-2H3,(H,18,19,20,22)
• InChIKey: LNIBEDZBSAHJSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[7-(furan-2-yl)-5-oxo-5,6,7,8-tetrahydroquinazolin-2-yl]-2-methylbutanamide
• IUPAC Traditional name: N-[7-(furan-2-yl)-5-oxo-7,8-dihydro-6H-quinazolin-2-yl]-2-methylbutanamide

Database IDs

• PubChem SID: 164258239
• PubChem CID: 3785840

CALCULATED PROPERTIES

• Acid pKa: 11.906374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.239233
• LogD (pH = 7.4): 2.2392206
• Log P: 2.2392335
• Molar Refractivity: 86.2901 cm^3
• Polarizability: 32.132664 Å^3
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds