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

• ChemBase ID: 193038
• Molecular Formular: C19H20N2O3
• Molecular Mass: 324.3737
• Monoisotopic Mass: 324.14739251
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C19H20N2O3/c1-13-20-16-7-5-4-6-15(16)19(22)21(13)11-10-14-8-9-17(23-2)18(12-14)24-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: KFLJNDYTJZAOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248948
• PubChem CID: 822351

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6914237
• LogD (pH = 7.4): 2.6948643
• Log P: 2.6949084
• Molar Refractivity: 94.5806 cm^3
• Polarizability: 35.13288 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds