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N-[2-(morpholin-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

ChemBase ID: 341618
Molecular Formular: C20H20F3N5O2
Molecular Mass: 419.4003096
Monoisotopic Mass: 419.15690957
SMILES and InChIs

SMILES:
n1c(noc1c1cnc(NCCN2CCOCC2)cc1)c1cc(C(F)(F)F)ccc1
Canonical SMILES:
FC(c1cccc(c1)c1noc(n1)c1ccc(nc1)NCCN1CCOCC1)(F)F
InChI:
InChI=1S/C20H20F3N5O2/c21-20(22,23)16-3-1-2-14(12-16)18-26-19(30-27-18)15-4-5-17(25-13-15)24-6-7-28-8-10-29-11-9-28/h1-5,12-13H,6-11H2,(H,24,25)
InChIKey:
FSIGVELUJWCXOW-UHFFFAOYSA-N

Cite this record

CBID:341618 http://www.chembase.cn/molecule-341618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(morpholin-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
IUPAC Traditional name
N-[2-(morpholin-4-yl)ethyl]-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine
Synonyms
N-(2-morpholin-4-ylethyl)-5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-amine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 14044940 external link Add to cart
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 19.399782  H Acceptors
H Donor LogD (pH = 5.5) 2.812584 
LogD (pH = 7.4) 3.6981177  Log P 3.7361393 
Molar Refractivity 128.6045 cm3 Polarizability 39.818745 Å3
Polar Surface Area 76.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.36  LOG S -4.97 
Polar Surface Area 76.31 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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