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164251606 molecular structure
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N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

ChemBase ID: 195696
Molecular Formular: C21H23NO6S
Molecular Mass: 417.47542
Monoisotopic Mass: 417.12460846
SMILES and InChIs

SMILES:
S1(=O)(=O)CC(NC(=O)CCc2c(c3c(oc2=O)cc2c(c(c(o2)C)C)c3)C)CC1
Canonical SMILES:
O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
InChI:
InChI=1S/C21H23NO6S/c1-11-13(3)27-18-9-19-17(8-16(11)18)12(2)15(21(24)28-19)4-5-20(23)22-14-6-7-29(25,26)10-14/h8-9,14H,4-7,10H2,1-3H3,(H,22,23)
InChIKey:
JOEFIISZJWABTM-UHFFFAOYSA-N

Cite this record

CBID:195696 http://www.chembase.cn/molecule-195696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
IUPAC Traditional name
N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide
PubChem SID
164251606
PubChem CID
3747794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3747794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.660914  H Acceptors
H Donor LogD (pH = 5.5) 1.1161221 
LogD (pH = 7.4) 1.1161234  Log P 1.1161234 
Molar Refractivity 107.357 cm3 Polarizability 43.01702 Å3
Polar Surface Area 102.68 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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