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5-(2,4-difluorophenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

ChemBase ID: 398918
Molecular Formular: C18H15F2N3O3
Molecular Mass: 359.3268064
Monoisotopic Mass: 359.1081478
SMILES and InChIs

SMILES:
c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCCc1cnccc1
Canonical SMILES:
Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1cccnc1
InChI:
InChI=1S/C18H15F2N3O3/c19-13-3-4-17(15(20)8-13)25-11-14-9-16(23-26-14)18(24)22-7-5-12-2-1-6-21-10-12/h1-4,6,8-10H,5,7,11H2,(H,22,24)
InChIKey:
GAOXRFVOBPVMJV-UHFFFAOYSA-N

Cite this record

CBID:398918 http://www.chembase.cn/molecule-398918.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2,4-difluorophenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
IUPAC Traditional name
5-(2,4-difluorophenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
Synonyms
5-[(2,4-difluorophenoxy)methyl]-N-[2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.176527  H Acceptors
H Donor LogD (pH = 5.5) 2.2747352 
LogD (pH = 7.4) 2.3643148  Log P 2.3656266 
Molar Refractivity 89.6999 cm3 Polarizability 33.132286 Å3
Polar Surface Area 77.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.21  LOG S -5.3 
Polar Surface Area 77.25 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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