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164280738 molecular structure
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N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

ChemBase ID: 224828
Molecular Formular: C27H31NO6
Molecular Mass: 465.53814
Monoisotopic Mass: 465.21513772
SMILES and InChIs

SMILES:
c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCCc1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(CCNC(=O)CCc2c(=O)oc3c(c2C)ccc(c3)OCC(=C)C)ccc1OC
InChI:
InChI=1S/C27H31NO6/c1-17(2)16-33-20-7-8-21-18(3)22(27(30)34-24(21)15-20)9-11-26(29)28-13-12-19-6-10-23(31-4)25(14-19)32-5/h6-8,10,14-15H,1,9,11-13,16H2,2-5H3,(H,28,29)
InChIKey:
YZPTVULMEDHIFD-UHFFFAOYSA-N

Cite this record

CBID:224828 http://www.chembase.cn/molecule-224828.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
IUPAC Traditional name
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide
PubChem SID
164280738
PubChem CID
52905352

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905352 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.104052  H Acceptors
H Donor LogD (pH = 5.5) 3.9786649 
LogD (pH = 7.4) 3.9786654  Log P 3.9786654 
Molar Refractivity 129.9759 cm3 Polarizability 50.387844 Å3
Polar Surface Area 83.09 Å2 Rotatable Bonds 11 
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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