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164251389 molecular structure
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N-(3-butoxypropyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

ChemBase ID: 195479
Molecular Formular: C24H31NO5
Molecular Mass: 413.50664
Monoisotopic Mass: 413.2202231
SMILES and InChIs

SMILES:
c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCCOCCCC
Canonical SMILES:
CCCCOCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
InChI:
InChI=1S/C24H31NO5/c1-5-6-11-28-12-7-10-25-23(26)9-8-18-16(3)20-13-19-15(2)17(4)29-21(19)14-22(20)30-24(18)27/h13-14H,5-12H2,1-4H3,(H,25,26)
InChIKey:
JCXPNUGBZYSBTB-UHFFFAOYSA-N

Cite this record

CBID:195479 http://www.chembase.cn/molecule-195479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-butoxypropyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
IUPAC Traditional name
N-(3-butoxypropyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide
PubChem SID
164251389
PubChem CID
1749043

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1749043 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.335713  H Acceptors
H Donor LogD (pH = 5.5) 3.6729221 
LogD (pH = 7.4) 3.672923  Log P 3.672923 
Molar Refractivity 116.5885 cm3 Polarizability 45.755733 Å3
Polar Surface Area 77.77 Å2 Rotatable Bonds 10 
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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