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5-(2,4-difluorophenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
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ChemBase ID:
398918
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Molecular Formular:
C18H15F2N3O3
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Molecular Mass:
359.3268064
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Monoisotopic Mass:
359.1081478
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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
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Cite this record
CBID:398918 http://www.chembase.cn/molecule-398918.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(2,4-difluorophenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
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IUPAC Traditional name
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5-(2,4-difluorophenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
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Synonyms
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5-[(2,4-difluorophenoxy)methyl]-N-[2-(3-pyridinyl)ethyl]-3-isoxazolecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.176527
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.2747352
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LogD (pH = 7.4)
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2.3643148
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Log P
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2.3656266
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Molar Refractivity
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89.6999 cm3
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Polarizability
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33.132286 Å3
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Polar Surface Area
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77.25 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.21
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LOG S
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-5.3
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Polar Surface Area
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77.25 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent