3-benzyl-2-(3,4-dimethoxyphenyl)-1,2,3,4-tetrahydroquinazolin-4-one

• ChemBase ID: 194529
• Molecular Formular: C23H22N2O3
• Molecular Mass: 374.43238
• Monoisotopic Mass: 374.16304257
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)OC)OC)cccc2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)C1Nc2ccccc2C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C23H22N2O3/c1-27-20-13-12-17(14-21(20)28-2)22-24-19-11-7-6-10-18(19)23(26)25(22)15-16-8-4-3-5-9-16/h3-14,22,24H,15H2,1-2H3
• InChIKey: PLAGUVJNTVPIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250439
• PubChem CID: 3141732

CALCULATED PROPERTIES

• Acid pKa: 12.431265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.681973
• LogD (pH = 7.4): 4.681969
• Log P: 4.681973
• Molar Refractivity: 110.0438 cm^3
• Polarizability: 41.470943 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds