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

N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazole-3-carboxamide

ChemBase ID: 398976
Molecular Formular: C12H16N4O2
Molecular Mass: 248.28104
Monoisotopic Mass: 248.12732577
SMILES and InChIs

SMILES:
n1(c(cnc1)CNC(=O)c1nocc1)CC(C)C
Canonical SMILES:
CC(Cn1cncc1CNC(=O)c1ccon1)C
InChI:
InChI=1S/C12H16N4O2/c1-9(2)7-16-8-13-5-10(16)6-14-12(17)11-3-4-18-15-11/h3-5,8-9H,6-7H2,1-2H3,(H,14,17)
InChIKey:
DOBRWNAKOJLJPI-UHFFFAOYSA-N

Cite this record

CBID:398976 http://www.chembase.cn/molecule-398976.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1,2-oxazole-3-carboxamide
IUPAC Traditional name
N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-1,2-oxazole-3-carboxamide
Synonyms
N-[(1-isobutyl-1H-imidazol-5-yl)methyl]isoxazole-3-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 22584142 external link Add to cart
Data Source Data ID Price
ChemBridge
22584142 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 12.291774  H Acceptors
H Donor LogD (pH = 5.5) 0.31667897 
LogD (pH = 7.4) 0.759413  Log P 0.79194134 
Molar Refractivity 67.1889 cm3 Polarizability 24.74498 Å3
Polar Surface Area 72.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.21  LOG S -2.14 
Polar Surface Area 72.95 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