2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 194579
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)O)OC)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(Nc2c(C1=O)cccc2)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C22H20N2O4/c1-27-16-10-8-15(9-11-16)24-21(14-7-12-19(25)20(13-14)28-2)23-18-6-4-3-5-17(18)22(24)26/h3-13,21,23,25H,1-2H3
• InChIKey: NNJJPSNZCWKPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one
• IUPAC Traditional name: 2-(4-hydroxy-3-methoxyphenyl)-3-(4-methoxyphenyl)-1,2-dihydroquinazolin-4-one

Database IDs

• PubChem SID: 164250489
• PubChem CID: 3141728

CALCULATED PROPERTIES

• Acid pKa: 9.902576
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3118763
• LogD (pH = 7.4): 4.3105397
• Log P: 4.311893
• Molar Refractivity: 107.1897 cm^3
• Polarizability: 40.41464 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds