7-(benzyloxy)-6-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 118821
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c12c(nc[nH]c1=O)cc(c(c2)OC)OCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OCc1ccccc1)nc[nH]c2=O
• InChI: InChI=1S/C16H14N2O3/c1-20-14-7-12-13(17-10-18-16(12)19)8-15(14)21-9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,18,19)
• InChIKey: ZCUFFSHMOAEEIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-6-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-(benzyloxy)-6-methoxy-3H-quinazolin-4-one
• Synonyms: 7-(benzyloxy)-6-methoxyquinazolin-4(3H)-one; 7-Benzyloxy-6-methoxy-4(3H)-quinazolinone; 7-BENZYLOXY-6-METHOXY-3H-QUINAZOLIN-4-ONE; 7-苄氧基-6-甲氧基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 179688-01-8
• MDL Number: MFCD04115119
• PubChem SID: 162099236
• PubChem CID: 10540849

CALCULATED PROPERTIES

• Acid pKa: 10.232062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1325264
• LogD (pH = 7.4): 2.1333306
• Log P: 2.1338723
• Molar Refractivity: 80.4384 cm^3
• Polarizability: 29.61131 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.21674

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95+%; 96%; 98%