3',4'-dihydro-1'H-spiro[oxane-4,2'-quinazoline]-4'-one

• ChemBase ID: 120131
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: C1(=O)NC2(Nc3c1cccc3)CCOCC2
• Canonical SMILES: O=C1NC2(CCOCC2)Nc2c1cccc2
• InChI: InChI=1S/C12H14N2O2/c15-11-9-3-1-2-4-10(9)13-12(14-11)5-7-16-8-6-12/h1-4,13H,5-8H2,(H,14,15)
• InChIKey: YQSZDIGSAXDQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-1'H-spiro[oxane-4,2'-quinazoline]-4'-one
• IUPAC Traditional name: 1',3'-dihydrospiro[oxane-4,2'-quinazoline]-4'-one
• Synonyms: 2,3,5,6-tetrahydro-1'H-spiro[pyran-4,2'-quinazolin]-4'(3'H)-one

Database IDs

• PubChem SID: 162214484
• PubChem CID: 51055014

CALCULATED PROPERTIES

• Acid pKa: 13.131071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.881106
• LogD (pH = 7.4): 1.8811054
• Log P: 1.8811061
• Molar Refractivity: 61.0812 cm^3
• Polarizability: 22.75568 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true