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2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4-methoxy-3,5-dimethylpyridine

ChemBase ID: 322494
Molecular Formular: C21H22FN3O2
Molecular Mass: 367.4166832
Monoisotopic Mass: 367.16960518
SMILES and InChIs

SMILES:
c12c(noc1CCN(C2)Cc1c(c(c(cn1)C)OC)C)c1cc(F)ccc1
Canonical SMILES:
COc1c(C)cnc(c1C)CN1CCc2c(C1)c(no2)c1cccc(c1)F
InChI:
InChI=1S/C21H22FN3O2/c1-13-10-23-18(14(2)21(13)26-3)12-25-8-7-19-17(11-25)20(24-27-19)15-5-4-6-16(22)9-15/h4-6,9-10H,7-8,11-12H2,1-3H3
InChIKey:
XYOKHBOJMSLXIE-UHFFFAOYSA-N

Cite this record

CBID:322494 http://www.chembase.cn/molecule-322494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[3-(3-fluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4-methoxy-3,5-dimethylpyridine
IUPAC Traditional name
2-{[3-(3-fluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-4-methoxy-3,5-dimethylpyridine
Synonyms
3-(3-fluorophenyl)-5-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11298521 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)
H Acceptors H Donor
LogD (pH = 5.5) 2.4026766  LogD (pH = 7.4) 3.536412 
Log P 3.6435978  Molar Refractivity 102.7999 cm3
Polarizability 39.734737 Å3 Polar Surface Area 51.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.69  LOG S -3.17 
Polar Surface Area 51.39 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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