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164251405 molecular structure
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2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(propan-2-yl)phenyl]acetamide

ChemBase ID: 195495
Molecular Formular: C21H21NO4
Molecular Mass: 351.39574
Monoisotopic Mass: 351.14705816
SMILES and InChIs

SMILES:
c12oc(=O)cc(c1ccc(c2)OCC(=O)Nc1ccc(cc1)C(C)C)C
Canonical SMILES:
O=C(Nc1ccc(cc1)C(C)C)COc1ccc2c(c1)oc(=O)cc2C
InChI:
InChI=1S/C21H21NO4/c1-13(2)15-4-6-16(7-5-15)22-20(23)12-25-17-8-9-18-14(3)10-21(24)26-19(18)11-17/h4-11,13H,12H2,1-3H3,(H,22,23)
InChIKey:
NBMRVRCFUWTNPS-UHFFFAOYSA-N

Cite this record

CBID:195495 http://www.chembase.cn/molecule-195495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-N-[4-(propan-2-yl)phenyl]acetamide
IUPAC Traditional name
N-(4-isopropylphenyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamide
PubChem SID
164251405
PubChem CID
1082767

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1082767 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.653848  H Acceptors
H Donor LogD (pH = 5.5) 4.0823774 
LogD (pH = 7.4) 4.082375  Log P 4.0823774 
Molar Refractivity 100.8465 cm3 Polarizability 38.132996 Å3
Polar Surface Area 64.63 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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