3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 193911
• Molecular Formular: C25H24N2O3
• Molecular Mass: 400.46966
• Monoisotopic Mass: 400.17869264
• SMILES: n1(c(nc2c(c1=O)cccc2)c1ccc(cc1)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(nc2c(c1=O)cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C25H24N2O3/c1-17-8-11-19(12-9-17)24-26-21-7-5-4-6-20(21)25(28)27(24)15-14-18-10-13-22(29-2)23(16-18)30-3/h4-13,16H,14-15H2,1-3H3
• InChIKey: KCYJCPHZWMCHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)quinazolin-4-one

Database IDs

• PubChem SID: 164249821
• PubChem CID: 1076030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0609922
• LogD (pH = 7.4): 5.062485
• Log P: 5.0625043
• Molar Refractivity: 120.2923 cm^3
• Polarizability: 44.63857 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds