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1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
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ChemBase ID:
340176
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Molecular Formular:
C14H13F5N4O3
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Molecular Mass:
380.270036
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Monoisotopic Mass:
380.0907814
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SMILES and InChIs
SMILES:
c1(C(F)(F)F)c(cc(cc1F)NC(=O)NCCc1nc(no1)COC)F
Canonical SMILES:
COCc1noc(n1)CCNC(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
InChI:
InChI=1S/C14H13F5N4O3/c1-25-6-10-22-11(26-23-10)2-3-20-13(24)21-7-4-8(15)12(9(16)5-7)14(17,18)19/h4-5H,2-3,6H2,1H3,(H2,20,21,24)
InChIKey:
VHZIPDIXYRKJRP-UHFFFAOYSA-N
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Cite this record
CBID:340176 http://www.chembase.cn/molecule-340176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
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IUPAC Traditional name
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1-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
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Synonyms
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N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
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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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12.590189
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.6265464
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LogD (pH = 7.4)
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2.6265438
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Log P
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2.6265466
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Molar Refractivity
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81.2338 cm3
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Polarizability
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28.434696 Å3
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Polar Surface Area
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89.28 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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2
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Log P
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2.88
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LOG S
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-4.43
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Polar Surface Area
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89.28 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