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3-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenoxymethyl)-1,2,4-oxadiazole

ChemBase ID: 321797
Molecular Formular: C19H18N2O7
Molecular Mass: 386.35542
Monoisotopic Mass: 386.11140093
SMILES and InChIs

SMILES:
n1c(noc1COc1cc(c(c(c1)OC)OC)OC)c1cc2c(OCO2)cc1
Canonical SMILES:
COc1cc(OCc2onc(n2)c2ccc3c(c2)OCO3)cc(c1OC)OC
InChI:
InChI=1S/C19H18N2O7/c1-22-15-7-12(8-16(23-2)18(15)24-3)25-9-17-20-19(21-28-17)11-4-5-13-14(6-11)27-10-26-13/h4-8H,9-10H2,1-3H3
InChIKey:
MOOCZCUDGLTOIK-UHFFFAOYSA-N

Cite this record

CBID:321797 http://www.chembase.cn/molecule-321797.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenoxymethyl)-1,2,4-oxadiazole
IUPAC Traditional name
3-(2H-1,3-benzodioxol-5-yl)-5-(3,4,5-trimethoxyphenoxymethyl)-1,2,4-oxadiazole
Synonyms
3-(1,3-benzodioxol-5-yl)-5-[(3,4,5-trimethoxyphenoxy)methyl]-1,2,4-oxadiazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.943965  LogD (pH = 7.4) 2.943965 
Log P 2.943965  Molar Refractivity 107.6445 cm3
Polarizability 37.932648 Å3 Polar Surface Area 94.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.56  LOG S -4.2 
Polar Surface Area 94.3 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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