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

3-(2H-1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide

ChemBase ID: 341402
Molecular Formular: C23H27NO4
Molecular Mass: 381.46478
Monoisotopic Mass: 381.19400835
SMILES and InChIs

SMILES:
c1(C(CC(=O)NCC2(O)CCCCC2)c2ccccc2)cc2c(OCO2)cc1
Canonical SMILES:
O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCC1(O)CCCCC1
InChI:
InChI=1S/C23H27NO4/c25-22(24-15-23(26)11-5-2-6-12-23)14-19(17-7-3-1-4-8-17)18-9-10-20-21(13-18)28-16-27-20/h1,3-4,7-10,13,19,26H,2,5-6,11-12,14-16H2,(H,24,25)
InChIKey:
BZMNLAOGZIFNJY-UHFFFAOYSA-N

Cite this record

CBID:341402 http://www.chembase.cn/molecule-341402.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
IUPAC Traditional name
3-(2H-1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
Synonyms
3-(1,3-benzodioxol-5-yl)-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14015564 external link Add to cart
Data Source Data ID Price
ChemBridge
14015564 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 14.363858  H Acceptors
H Donor LogD (pH = 5.5) 3.54929 
LogD (pH = 7.4) 3.54929  Log P 3.54929 
Molar Refractivity 106.2921 cm3 Polarizability 41.895683 Å3
Polar Surface Area 67.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.72  LOG S -5.0 
Polar Surface Area 67.79 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