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1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

ChemBase ID: 322031
Molecular Formular: C21H22F2N4O
Molecular Mass: 384.4223864
Monoisotopic Mass: 384.17616778
SMILES and InChIs

SMILES:
c1(nc(c(o1)C)CN1CCN(c2nc(ccc2)C)CC1)c1c(c(F)ccc1)F
Canonical SMILES:
Cc1cccc(n1)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1F)F
InChI:
InChI=1S/C21H22F2N4O/c1-14-5-3-8-19(24-14)27-11-9-26(10-12-27)13-18-15(2)28-21(25-18)16-6-4-7-17(22)20(16)23/h3-8H,9-13H2,1-2H3
InChIKey:
LCMBVPSKWYACEX-UHFFFAOYSA-N

Cite this record

CBID:322031 http://www.chembase.cn/molecule-322031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
IUPAC Traditional name
1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
Synonyms
1-{[2-(2,3-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.7120553  LogD (pH = 7.4) 3.588214 
Log P 3.6941364  Molar Refractivity 114.7687 cm3
Polarizability 39.29206 Å3 Polar Surface Area 45.4 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.1  LOG S -5.18 
Polar Surface Area 45.4 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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