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164251584 molecular structure
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7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}acetate

ChemBase ID: 195674
Molecular Formular: C20H25NO6
Molecular Mass: 375.4156
Monoisotopic Mass: 375.16818753
SMILES and InChIs

SMILES:
c1(c2c(oc(=O)c1)cc(cc2OC(=O)CNC(=O)OC(C)(C)C)C)CCC
Canonical SMILES:
CCCc1cc(=O)oc2c1c(OC(=O)CNC(=O)OC(C)(C)C)cc(c2)C
InChI:
InChI=1S/C20H25NO6/c1-6-7-13-10-16(22)25-14-8-12(2)9-15(18(13)14)26-17(23)11-21-19(24)27-20(3,4)5/h8-10H,6-7,11H2,1-5H3,(H,21,24)
InChIKey:
HFFUGYUHWXYRGJ-UHFFFAOYSA-N

Cite this record

CBID:195674 http://www.chembase.cn/molecule-195674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methyl-2-oxo-4-propyl-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
IUPAC Traditional name
7-methyl-2-oxo-4-propylchromen-5-yl 2-[(tert-butoxycarbonyl)amino]acetate
PubChem SID
164251584
PubChem CID
1799134

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799134 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.152102  H Acceptors
H Donor LogD (pH = 5.5) 3.6605415 
LogD (pH = 7.4) 3.6605408  Log P 3.6605415 
Molar Refractivity 99.4389 cm3 Polarizability 38.56919 Å3
Polar Surface Area 90.93 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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INTERNET

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