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

• ChemBase ID: 202447
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• 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/C20H23N3O3/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/h4-7,12,14,16H,2-3,8-11H2,1H3,(H,21,22,23)
• InChIKey: KXRRKYGMAAQGAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258357
• PubChem CID: 3569345

CALCULATED PROPERTIES

• Acid pKa: 13.95642
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0647542
• LogD (pH = 7.4): 2.064834
• Log P: 2.0648353
• Molar Refractivity: 100.0685 cm^3
• Polarizability: 37.659313 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds