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

2-methyl-4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol

ChemBase ID: 866000
Molecular Formular: C15H16N2O4
Molecular Mass: 288.29854
Monoisotopic Mass: 288.111007
SMILES and InChIs

SMILES:
n1c(c2oc(C#CC(O)(C)C)cc2)onc1C1COCC1
Canonical SMILES:
CC(C#Cc1ccc(o1)c1onc(n1)C1COCC1)(O)C
InChI:
InChI=1S/C15H16N2O4/c1-15(2,18)7-5-11-3-4-12(20-11)14-16-13(17-21-14)10-6-8-19-9-10/h3-4,10,18H,6,8-9H2,1-2H3
InChIKey:
CQUDDFMYFOICLJ-UHFFFAOYSA-N

Cite this record

CBID:866000 http://www.chembase.cn/molecule-866000.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol
IUPAC Traditional name
2-methyl-4-{5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}but-3-yn-2-ol
Synonyms
2-methyl-4-{5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-furyl}but-3-yn-2-ol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66777624 external link Add to cart
Data Source Data ID Price
ChemBridge
66777624 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 13.583313  H Acceptors
H Donor LogD (pH = 5.5) 1.5140098 
LogD (pH = 7.4) 1.5140096  Log P 1.5140098 
Molar Refractivity 84.169 cm3 Polarizability 28.635273 Å3
Polar Surface Area 81.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.33  LOG S -2.44 
Polar Surface Area 81.52 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