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164256027 molecular structure
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4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

ChemBase ID: 200117
Molecular Formular: C24H26N2O6
Molecular Mass: 438.47304
Monoisotopic Mass: 438.17908656
SMILES and InChIs

SMILES:
c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)CNC(=O)OC(C)(C)C)c1ncccc1
Canonical SMILES:
CCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)occ(c2=O)c1ccccn1
InChI:
InChI=1S/C24H26N2O6/c1-5-8-15-11-16-20(30-14-17(22(16)28)18-9-6-7-10-25-18)12-19(15)31-21(27)13-26-23(29)32-24(2,3)4/h6-7,9-12,14H,5,8,13H2,1-4H3,(H,26,29)
InChIKey:
SUBJZQPFPFTROB-UHFFFAOYSA-N

Cite this record

CBID:200117 http://www.chembase.cn/molecule-200117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
IUPAC Traditional name
4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate
PubChem SID
164256027
PubChem CID
1805083

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1805083 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.886351  H Acceptors
H Donor LogD (pH = 5.5) 4.0824785 
LogD (pH = 7.4) 4.083519  Log P 4.0835333 
Molar Refractivity 116.8196 cm3 Polarizability 45.38928 Å3
Polar Surface Area 103.82 Å2 Rotatable Bonds
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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