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

• ChemBase ID: 221870
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c1(=O)n(cnc2c1cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H18N2O3/c1-22-16-8-7-13(11-17(16)23-2)9-10-20-12-19-15-6-4-3-5-14(15)18(20)21/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: DGDNNUVSGKDIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277780
• PubChem CID: 14507780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.643916
• LogD (pH = 7.4): 2.6461806
• Log P: 2.6462097
• Molar Refractivity: 90.0901 cm^3
• Polarizability: 33.29293 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