Home > Compound List > Compound details
 molecular structure
click picture or here to close

3-methyl-2-(3-methylphenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one

ChemBase ID: 340455
Molecular Formular: C20H24N2O2
Molecular Mass: 324.41676
Monoisotopic Mass: 324.18377802
SMILES and InChIs

SMILES:
N1(C(=O)C(Oc2cc(ccc2)C)C(C)C)CC(C1)c1cnccc1
Canonical SMILES:
Cc1cccc(c1)OC(C(=O)N1CC(C1)c1cccnc1)C(C)C
InChI:
InChI=1S/C20H24N2O2/c1-14(2)19(24-18-8-4-6-15(3)10-18)20(23)22-12-17(13-22)16-7-5-9-21-11-16/h4-11,14,17,19H,12-13H2,1-3H3
InChIKey:
JVICHCQCLUDUHO-UHFFFAOYSA-N

Cite this record

CBID:340455 http://www.chembase.cn/molecule-340455.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-2-(3-methylphenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
IUPAC Traditional name
3-methyl-2-(3-methylphenoxy)-1-[3-(pyridin-3-yl)azetidin-1-yl]butan-1-one
Synonyms
3-{1-[3-methyl-2-(3-methylphenoxy)butanoyl]-3-azetidinyl}pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13878216 external link Add to cart
Data Source Data ID Price
ChemBridge
13878216 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.473684  H Acceptors
H Donor LogD (pH = 5.5) 3.1029155 
LogD (pH = 7.4) 3.1863341  Log P 3.1875381 
Molar Refractivity 94.003 cm3 Polarizability 36.676968 Å3
Polar Surface Area 42.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.8  LOG S -2.66 
Polar Surface Area 42.43 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle