2-[(furan-2-ylmethyl)amino]-7-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one

• ChemBase ID: 202957
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(nc(nc2)NCc2occc2)CC(CC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)NCc1ccco1
• InChI: InChI=1S/C20H19N3O3/c1-25-15-6-4-13(5-7-15)14-9-18-17(19(24)10-14)12-22-20(23-18)21-11-16-3-2-8-26-16/h2-8,12,14H,9-11H2,1H3,(H,21,22,23)
• InChIKey: FXMVAIWAXLKLCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]-7-(4-methoxyphenyl)-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]-7-(4-methoxyphenyl)-7,8-dihydro-6H-quinazolin-5-one

Database IDs

• PubChem SID: 164258867
• PubChem CID: 3786615

CALCULATED PROPERTIES

• Acid pKa: 13.215251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4308927
• LogD (pH = 7.4): 2.4309645
• Log P: 2.430966
• Molar Refractivity: 98.8173 cm^3
• Polarizability: 36.785904 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds