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1,7-dimethyl-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

ChemBase ID: 321117
Molecular Formular: C18H23N5O
Molecular Mass: 325.40812
Monoisotopic Mass: 325.19026038
SMILES and InChIs

SMILES:
c1(n(c2c(c1)cccc2C)C)c1nc(no1)CN1CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)Cc1noc(n1)c1cc2c(n1C)c(C)ccc2
InChI:
InChI=1S/C18H23N5O/c1-13-5-4-6-14-11-15(22(3)17(13)14)18-19-16(20-24-18)12-23-9-7-21(2)8-10-23/h4-6,11H,7-10,12H2,1-3H3
InChIKey:
PQCNCFCWPVUPRL-UHFFFAOYSA-N

Cite this record

CBID:321117 http://www.chembase.cn/molecule-321117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,7-dimethyl-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole
IUPAC Traditional name
1,7-dimethyl-2-{3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}indole
Synonyms
1,7-dimethyl-2-{3-[(4-methyl-1-piperazinyl)methyl]-1,2,4-oxadiazol-5-yl}-1H-indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11101982 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.6635011  LogD (pH = 7.4) 2.3598955 
Log P 2.8049047  Molar Refractivity 106.7811 cm3
Polarizability 37.841145 Å3 Polar Surface Area 50.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.03  LOG S -2.3 
Polar Surface Area 50.33 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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