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2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid

ChemBase ID: 460229
Molecular Formular: C15H15F3N2O3
Molecular Mass: 328.2864096
Monoisotopic Mass: 328.10347701
SMILES and InChIs

SMILES:
C(c1cc(C(N(Cc2onc(c2)C)C)C(=O)O)ccc1)(F)(F)F
Canonical SMILES:
CN(C(c1cccc(c1)C(F)(F)F)C(=O)O)Cc1onc(c1)C
InChI:
InChI=1S/C15H15F3N2O3/c1-9-6-12(23-19-9)8-20(2)13(14(21)22)10-4-3-5-11(7-10)15(16,17)18/h3-7,13H,8H2,1-2H3,(H,21,22)
InChIKey:
AELVMBJKUYCWIX-UHFFFAOYSA-N

Cite this record

CBID:460229 http://www.chembase.cn/molecule-460229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid
IUPAC Traditional name
{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}[3-(trifluoromethyl)phenyl]acetic acid
Synonyms
{methyl[(3-methylisoxazol-5-yl)methyl]amino}[3-(trifluoromethyl)phenyl]acetic acid

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 3.2657878  H Acceptors
H Donor LogD (pH = 5.5) 0.62705946 
LogD (pH = 7.4) -0.35672322  Log P 0.6688551 
Molar Refractivity 76.9279 cm3 Polarizability 28.309534 Å3
Polar Surface Area 66.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.84  LOG S -6.09 
Polar Surface Area 66.57 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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