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164251419 molecular structure
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methyl 2-[7-hydroxy-4-methyl-2-oxo-8-(piperidin-1-ylmethyl)-2H-chromen-3-yl]acetate

ChemBase ID: 195509
Molecular Formular: C19H23NO5
Molecular Mass: 345.38962
Monoisotopic Mass: 345.15762284
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c2ccc(c1CN1CCCCC1)O)C)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2CN1CCCCC1)O
InChI:
InChI=1S/C19H23NO5/c1-12-13-6-7-16(21)15(11-20-8-4-3-5-9-20)18(13)25-19(23)14(12)10-17(22)24-2/h6-7,21H,3-5,8-11H2,1-2H3
InChIKey:
BXKRCSDNWZXJCW-UHFFFAOYSA-N

Cite this record

CBID:195509 http://www.chembase.cn/molecule-195509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-(piperidin-1-ylmethyl)-2H-chromen-3-yl]acetate
IUPAC Traditional name
methyl 2-[7-hydroxy-4-methyl-2-oxo-8-(piperidin-1-ylmethyl)chromen-3-yl]acetate
PubChem SID
164251419
PubChem CID
5417093

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5417093 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.5873075  H Acceptors
H Donor LogD (pH = 5.5) -0.17875147 
LogD (pH = 7.4) 0.84211195  Log P 0.8718492 
Molar Refractivity 93.8888 cm3 Polarizability 36.29373 Å3
Polar Surface Area 76.07 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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