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N-[2-(2-chlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide

ChemBase ID: 323770
Molecular Formular: C28H28ClFN4O3
Molecular Mass: 522.9983232
Monoisotopic Mass: 522.18339668
SMILES and InChIs

SMILES:
c1(nonc1C)CN(Cc1cc(c2ccc(cc2)F)ccc1OCC(=O)NCCc1c(Cl)cccc1)C
Canonical SMILES:
CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)NCCc1ccccc1Cl)c1ccc(cc1)F
InChI:
InChI=1S/C28H28ClFN4O3/c1-19-26(33-37-32-19)17-34(2)16-23-15-22(20-7-10-24(30)11-8-20)9-12-27(23)36-18-28(35)31-14-13-21-5-3-4-6-25(21)29/h3-12,15H,13-14,16-18H2,1-2H3,(H,31,35)
InChIKey:
UWMLLDQRLHTBBM-UHFFFAOYSA-N

Cite this record

CBID:323770 http://www.chembase.cn/molecule-323770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-chlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
IUPAC Traditional name
N-[2-(2-chlorophenyl)ethyl]-2-[4-(4-fluorophenyl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]acetamide
Synonyms
N-[2-(2-chlorophenyl)ethyl]-2-{[4'-fluoro-3-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)-4-biphenylyl]oxy}acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11480076 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.244359  H Acceptors
H Donor LogD (pH = 5.5) 3.9041939 
LogD (pH = 7.4) 4.5646644  Log P 4.5849547 
Molar Refractivity 142.4449 cm3 Polarizability 55.147667 Å3
Polar Surface Area 80.49 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.14  LOG S -5.97 
Polar Surface Area 80.49 Å2 Rotatable Bonds 11 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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