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N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
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ChemBase ID:
320287
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Molecular Formular:
C17H14F3N3O3S
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Molecular Mass:
397.3715696
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Monoisotopic Mass:
397.07079698
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SMILES and InChIs
SMILES:
c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)NCc1nc(cs1)C
Canonical SMILES:
Cc1csc(n1)CNC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C17H14F3N3O3S/c1-10-9-27-15(22-10)6-21-16(24)13-7-26-14(23-13)8-25-12-4-2-3-11(5-12)17(18,19)20/h2-5,7,9H,6,8H2,1H3,(H,21,24)
InChIKey:
PFWXNTISRKOHKE-UHFFFAOYSA-N
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Cite this record
CBID:320287 http://www.chembase.cn/molecule-320287.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
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IUPAC Traditional name
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N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
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Synonyms
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N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide
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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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11.951836
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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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2.4807749
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LogD (pH = 7.4)
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2.4809105
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Log P
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2.4809232
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Molar Refractivity
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90.4865 cm3
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Polarizability
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33.58996 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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3.26
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LOG S
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-5.67
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Polar Surface Area
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77.25 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent