6,6-dimethyl-1',3'-dihydrospiro[oxane-4,2'-quinazoline]-4'-one|2,2-dimethyl-2,3,5,6-tetrahydro-1'H-spiro[pyran-4,2'-quinazolin]-4'(3'H)-one|6,6-dimethyl-3',4'-dihydro-1'H-spiro[oxane-4,2'-quinazolin...

General Information

Structure

Molecular Formula

C₁₄H₁₈N₂O₂

Molecular Mass

246.30492

Exact Mass

246.13682783

Charge

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

Canonic Smiles

O=C1NC2(CCOC(C2)(C)C)Nc2c1cccc2

Isomeric Smiles

C12(NC(=O)c3c(N1)cccc3)CC(OCC2)(C)C

Calculated Properties

JChem

Acid pKa

13.104565

H Acceptors

H Donor

LogD (pH = 5.5)

2.5782576

LogD (pH = 7.4)

2.578257

Log P

2.5782578

Molar Refractivity

70.1382

Polarizability

26.429897

Polar Surface Area

50.36

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem SID

162218972

PubChem CID

51052030

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:124619