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

3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide

ChemBase ID: 865035
Molecular Formular: C17H22N4O4S
Molecular Mass: 378.44598
Monoisotopic Mass: 378.1361762
SMILES and InChIs

SMILES:
S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCN2CCCC2)ccc1
Canonical SMILES:
O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCCN1CCCC1
InChI:
InChI=1S/C17H22N4O4S/c22-17(18-7-10-21-8-1-2-9-21)14-4-3-5-16(12-14)26(23,24)19-13-15-6-11-25-20-15/h3-6,11-12,19H,1-2,7-10,13H2,(H,18,22)
InChIKey:
GEGJYIZFYWMNQT-UHFFFAOYSA-N

Cite this record

CBID:865035 http://www.chembase.cn/molecule-865035.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
IUPAC Traditional name
3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrrolidin-1-yl)ethyl]benzamide
Synonyms
3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-(2-pyrrolidin-1-ylethyl)benzamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66607042 external link Add to cart
Data Source Data ID Price
ChemBridge
66607042 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 9.874262  H Acceptors
H Donor LogD (pH = 5.5) -2.1841629 
LogD (pH = 7.4) -0.41139778  Log P 0.35667297 
Molar Refractivity 98.1802 cm3 Polarizability 37.770897 Å3
Polar Surface Area 104.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.04  LOG S -3.23 
Polar Surface Area 104.54 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