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

6-(2H-1,3-benzodioxol-5-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide

ChemBase ID: 460232
Molecular Formular: C21H21N3O4
Molecular Mass: 379.40914
Monoisotopic Mass: 379.15320617
SMILES and InChIs

SMILES:
n1oc(c(c1C)CCCNC(=O)c1cnc(c2cc3c(OCO3)cc2)cc1)C
Canonical SMILES:
O=C(c1ccc(nc1)c1ccc2c(c1)OCO2)NCCCc1c(C)noc1C
InChI:
InChI=1S/C21H21N3O4/c1-13-17(14(2)28-24-13)4-3-9-22-21(25)16-5-7-18(23-11-16)15-6-8-19-20(10-15)27-12-26-19/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,22,25)
InChIKey:
CXQYQNRLZQMOKJ-UHFFFAOYSA-N

Cite this record

CBID:460232 http://www.chembase.cn/molecule-460232.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(2H-1,3-benzodioxol-5-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
IUPAC Traditional name
6-(2H-1,3-benzodioxol-5-yl)-N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]pyridine-3-carboxamide
Synonyms
6-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethylisoxazol-4-yl)propyl]nicotinamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 32304039 external link Add to cart
Data Source Data ID Price
ChemBridge
32304039 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 13.971514  H Acceptors
H Donor LogD (pH = 5.5) 2.6379466 
LogD (pH = 7.4) 2.6393607  Log P 2.6393788 
Molar Refractivity 103.5591 cm3 Polarizability 40.303585 Å3
Polar Surface Area 86.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.06  LOG S -4.58 
Polar Surface Area 86.48 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