6,6-dimethyl-3',4'-dihydro-1'H-spiro[oxane-4,2'-quinazoline]-4'-one

• ChemBase ID: 124619
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C12(NC(=O)c3c(N1)cccc3)CC(OCC2)(C)C
• Canonical SMILES: O=C1NC2(CCOC(C2)(C)C)Nc2c1cccc2
• InChI: InChI=1S/C14H18N2O2/c1-13(2)9-14(7-8-18-13)15-11-6-4-3-5-10(11)12(17)16-14/h3-6,15H,7-9H2,1-2H3,(H,16,17)
• InChIKey: KKHARKNKHDMMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218972
• PubChem CID: 51052030

CALCULATED PROPERTIES

• Acid pKa: 13.104565
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5782576
• LogD (pH = 7.4): 2.578257
• Log P: 2.5782578
• Molar Refractivity: 70.1382 cm^3
• Polarizability: 26.429897 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds