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3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide

ChemBase ID: 470689
Molecular Formular: C21H20FN3O4
Molecular Mass: 397.3996032
Monoisotopic Mass: 397.14378436
SMILES and InChIs

SMILES:
n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCCc1cc(F)ccc1
Canonical SMILES:
O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCCc1cccc(c1)F
InChI:
InChI=1S/C21H20FN3O4/c22-16-3-1-2-14(10-16)8-9-23-19(26)6-7-20-24-25-21(29-20)12-15-4-5-17-18(11-15)28-13-27-17/h1-5,10-11H,6-9,12-13H2,(H,23,26)
InChIKey:
RUAOVJAGHSVGNS-UHFFFAOYSA-N

Cite this record

CBID:470689 http://www.chembase.cn/molecule-470689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
IUPAC Traditional name
3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
Synonyms
3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.30403  H Acceptors
H Donor LogD (pH = 5.5) 2.0558207 
LogD (pH = 7.4) 2.0558207  Log P 2.0558207 
Molar Refractivity 103.55 cm3 Polarizability 39.00486 Å3
Polar Surface Area 86.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.73  LOG S -4.86 
Polar Surface Area 86.48 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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