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

• ChemBase ID: 217987
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCc1cc(c(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1O)CCn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C17H16N2O3/c1-11-18-14-5-3-2-4-13(14)17(22)19(11)9-8-12-6-7-15(20)16(21)10-12/h2-7,10,20-21H,8-9H2,1H3
• InChIKey: CRTLOXLLWAYOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273897
• PubChem CID: 287746

CALCULATED PROPERTIES

• Acid pKa: 9.286852
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3995526
• LogD (pH = 7.4): 2.397515
• Log P: 2.4031203
• Molar Refractivity: 85.616 cm^3
• Polarizability: 31.311312 Å^3
• Polar Surface Area: 73.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds