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

• ChemBase ID: 194386
• Molecular Formular: C22H20N2O3
• Molecular Mass: 360.4058
• Monoisotopic Mass: 360.14739251
• SMILES: N1(C(=O)c2c(NC1c1cc(c(cc1)OC)OC)cccc2)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C1Nc2ccccc2C(=O)N1c1ccccc1
• InChI: InChI=1S/C22H20N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-23-18-11-7-6-10-17(18)22(25)24(21)16-8-4-3-5-9-16/h3-14,21,23H,1-2H3
• InChIKey: VEEAWDUIBPYJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250296
• PubChem CID: 3141727

CALCULATED PROPERTIES

• Acid pKa: 11.984215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6154585
• LogD (pH = 7.4): 4.615448
• Log P: 4.6154585
• Molar Refractivity: 105.2088 cm^3
• Polarizability: 39.811874 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds