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{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

ChemBase ID: 340457
Molecular Formular: C16H16ClN5O
Molecular Mass: 329.78414
Monoisotopic Mass: 329.10433784
SMILES and InChIs

SMILES:
n1c(noc1CN(C(c1ncncc1)C)C)c1ccc(cc1)Cl
Canonical SMILES:
CN(C(c1ccncn1)C)Cc1onc(n1)c1ccc(cc1)Cl
InChI:
InChI=1S/C16H16ClN5O/c1-11(14-7-8-18-10-19-14)22(2)9-15-20-16(21-23-15)12-3-5-13(17)6-4-12/h3-8,10-11H,9H2,1-2H3
InChIKey:
DAKBAIGTFVOFQZ-UHFFFAOYSA-N

Cite this record

CBID:340457 http://www.chembase.cn/molecule-340457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
IUPAC Traditional name
{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
Synonyms
N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(4-pyrimidinyl)ethanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.8984427  LogD (pH = 7.4) 3.201621 
Log P 3.2072508  Molar Refractivity 100.0083 cm3
Polarizability 34.284225 Å3 Polar Surface Area 67.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.77  LOG S -2.14 
Polar Surface Area 67.94 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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