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5-(2-chloro-4-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide

ChemBase ID: 370794
Molecular Formular: C16H18ClFN2O4
Molecular Mass: 356.7765232
Monoisotopic Mass: 356.09391297
SMILES and InChIs

SMILES:
c1(noc(c1)COc1c(cc(cc1)F)Cl)C(=O)NCC[C@H](CO)C
Canonical SMILES:
OC[C@@H](CCNC(=O)c1noc(c1)COc1ccc(cc1Cl)F)C
InChI:
InChI=1S/C16H18ClFN2O4/c1-10(8-21)4-5-19-16(22)14-7-12(24-20-14)9-23-15-3-2-11(18)6-13(15)17/h2-3,6-7,10,21H,4-5,8-9H2,1H3,(H,19,22)/t10-/m1/s1
InChIKey:
COPQCEDUESIORZ-SNVBAGLBSA-N

Cite this record

CBID:370794 http://www.chembase.cn/molecule-370794.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chloro-4-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide
IUPAC Traditional name
5-(2-chloro-4-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1,2-oxazole-3-carboxamide
Synonyms
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(3R)-4-hydroxy-3-methylbutyl]isoxazole-3-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.1801605  H Acceptors
H Donor LogD (pH = 5.5) 2.2837007 
LogD (pH = 7.4) 2.2836943  Log P 2.2837007 
Molar Refractivity 87.3515 cm3 Polarizability 32.843643 Å3
Polar Surface Area 84.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.76  LOG S -2.45 
Polar Surface Area 84.59 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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