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164251542 molecular structure
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N-(2,3-dimethylphenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

ChemBase ID: 195632
Molecular Formular: C25H25NO4
Molecular Mass: 403.4703
Monoisotopic Mass: 403.17835829
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1c(c(ccc1)C)C
Canonical SMILES:
O=C(Nc1cccc(c1C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
InChI:
InChI=1S/C25H25NO4/c1-13-7-6-8-21(14(13)2)26-24(27)10-9-18-16(4)20-11-19-15(3)17(5)29-22(19)12-23(20)30-25(18)28/h6-8,11-12H,9-10H2,1-5H3,(H,26,27)
InChIKey:
PIYYVWRGQMBKDS-UHFFFAOYSA-N

Cite this record

CBID:195632 http://www.chembase.cn/molecule-195632.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,3-dimethylphenyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
IUPAC Traditional name
N-(2,3-dimethylphenyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide
PubChem SID
164251542
PubChem CID
1799033

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1799033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.362111  H Acceptors
H Donor LogD (pH = 5.5) 5.380451 
LogD (pH = 7.4) 5.380451  Log P 5.380451 
Molar Refractivity 118.4468 cm3 Polarizability 45.290817 Å3
Polar Surface Area 68.54 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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