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[(2S)-1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol

ChemBase ID: 370914
Molecular Formular: C20H22N4O2
Molecular Mass: 350.41428
Monoisotopic Mass: 350.17427596
SMILES and InChIs

SMILES:
n1c(onc1CCc1ccccc1)c1cnc(N2[C@H](CO)CCC2)cc1
Canonical SMILES:
OC[C@@H]1CCCN1c1ccc(cn1)c1onc(n1)CCc1ccccc1
InChI:
InChI=1S/C20H22N4O2/c25-14-17-7-4-12-24(17)19-11-9-16(13-21-19)20-22-18(23-26-20)10-8-15-5-2-1-3-6-15/h1-3,5-6,9,11,13,17,25H,4,7-8,10,12,14H2/t17-/m0/s1
InChIKey:
PMAMELSYKJVTMY-KRWDZBQOSA-N

Cite this record

CBID:370914 http://www.chembase.cn/molecule-370914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
IUPAC Traditional name
[(2S)-1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrrolidin-2-yl]methanol
Synonyms
((2S)-1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-2-pyrrolidinyl)methanol

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 15.096768  H Acceptors
H Donor LogD (pH = 5.5) 3.8471591 
LogD (pH = 7.4) 3.9211528  Log P 3.9221869 
Molar Refractivity 111.8117 cm3 Polarizability 38.175625 Å3
Polar Surface Area 75.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.97  LOG S -5.36 
Polar Surface Area 75.28 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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