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N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

ChemBase ID: 510139
Molecular Formular: C21H23N5O2
Molecular Mass: 377.43962
Monoisotopic Mass: 377.185175
SMILES and InChIs

SMILES:
c1(nc(on1)CCNC(=O)C(N1Cc2c(CC1)cccc2)C)c1ncccc1
Canonical SMILES:
O=C(C(N1CCc2c(C1)cccc2)C)NCCc1onc(n1)c1ccccn1
InChI:
InChI=1S/C21H23N5O2/c1-15(26-13-10-16-6-2-3-7-17(16)14-26)21(27)23-12-9-19-24-20(25-28-19)18-8-4-5-11-22-18/h2-8,11,15H,9-10,12-14H2,1H3,(H,23,27)
InChIKey:
LAXDIGIUMWJENJ-UHFFFAOYSA-N

Cite this record

CBID:510139 http://www.chembase.cn/molecule-510139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
IUPAC Traditional name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide
Synonyms
2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}propanamide

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)
Acid pKa 15.085082  H Acceptors
H Donor LogD (pH = 5.5) 1.1304749 
LogD (pH = 7.4) 2.6261845  Log P 2.8415468 
Molar Refractivity 117.345 cm3 Polarizability 41.08072 Å3
Polar Surface Area 84.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.83  LOG S -4.37 
Polar Surface Area 84.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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