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

2-[(3-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide

ChemBase ID: 322542
Molecular Formular: C21H16ClN3O2
Molecular Mass: 377.82364
Monoisotopic Mass: 377.09310445
SMILES and InChIs

SMILES:
n1c(oc2c1ccc(C(=O)NCc1cnccc1)c2)Cc1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)Cc1nc2c(o1)cc(cc2)C(=O)NCc1cccnc1
InChI:
InChI=1S/C21H16ClN3O2/c22-17-5-1-3-14(9-17)10-20-25-18-7-6-16(11-19(18)27-20)21(26)24-13-15-4-2-8-23-12-15/h1-9,11-12H,10,13H2,(H,24,26)
InChIKey:
UOBMUSQBJBNFPT-UHFFFAOYSA-N

Cite this record

CBID:322542 http://www.chembase.cn/molecule-322542.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
IUPAC Traditional name
2-[(3-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-6-carboxamide
Synonyms
2-(3-chlorobenzyl)-N-(3-pyridinylmethyl)-1,3-benzoxazole-6-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11307041 external link Add to cart
Data Source Data ID Price
ChemBridge
11307041 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 7.4) 3.4614182  Log P 3.4624317 
Molar Refractivity 103.1213 cm3 Polarizability 40.406532 Å3
Polar Surface Area 68.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.362365 
H Acceptors H Donor
LogD (pH = 5.5) 3.389901 
Log P 3.94  LOG S -5.96 
Polar Surface Area 68.02 Å2 Rotatable Bonds
H Acceptors H Donor

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