6-hydroxy-3,5-bis(prop-2-en-1-yl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 221530
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c12c(=O)n(cnc2ccc(c1CC=C)O)CC=C
• Canonical SMILES: C=CCn1cnc2c(c1=O)c(CC=C)c(cc2)O
• InChI: InChI=1S/C14H14N2O2/c1-3-5-10-12(17)7-6-11-13(10)14(18)16(8-4-2)9-15-11/h3-4,6-7,9,17H,1-2,5,8H2
• InChIKey: LTSARUGTUUJTAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-3,5-bis(prop-2-en-1-yl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-hydroxy-3,5-bis(prop-2-en-1-yl)quinazolin-4-one

Database IDs

• PubChem SID: 164277440
• PubChem CID: 29147578

CALCULATED PROPERTIES

• Acid pKa: 8.479615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4703882
• LogD (pH = 7.4): 2.440205
• Log P: 2.474673
• Molar Refractivity: 73.227 cm^3
• Polarizability: 26.145288 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds