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164251555 molecular structure
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2-oxo-4-propyl-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate

ChemBase ID: 195645
Molecular Formular: C23H23NO6
Molecular Mass: 409.43182
Monoisotopic Mass: 409.15253746
SMILES and InChIs

SMILES:
c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1)CCC
Canonical SMILES:
CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OCc1ccccc1
InChI:
InChI=1S/C23H23NO6/c1-2-6-17-13-22(26)30-20-14-18(9-10-19(17)20)29-21(25)11-12-24-23(27)28-15-16-7-4-3-5-8-16/h3-5,7-10,13-14H,2,6,11-12,15H2,1H3,(H,24,27)
InChIKey:
OBUCPHSHCQJGSW-UHFFFAOYSA-N

Cite this record

CBID:195645 http://www.chembase.cn/molecule-195645.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-oxo-4-propyl-2H-chromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
IUPAC Traditional name
2-oxo-4-propylchromen-7-yl 3-{[(benzyloxy)carbonyl]amino}propanoate
PubChem SID
164251555
PubChem CID
1799062

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799062 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.395144  H Acceptors
H Donor LogD (pH = 5.5) 4.0546465 
LogD (pH = 7.4) 4.054646  Log P 4.0546465 
Molar Refractivity 109.9041 cm3 Polarizability 42.68397 Å3
Polar Surface Area 90.93 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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