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2-[(isoquinolin-5-yloxy)methyl]-N-[(3-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide

ChemBase ID: 510249
Molecular Formular: C21H18N4O3
Molecular Mass: 374.39262
Monoisotopic Mass: 374.13789046
SMILES and InChIs

SMILES:
c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NCc1ncccc1C
Canonical SMILES:
O=C(c1coc(n1)COc1cccc2c1ccnc2)NCc1ncccc1C
InChI:
InChI=1S/C21H18N4O3/c1-14-4-3-8-23-17(14)11-24-21(26)18-12-28-20(25-18)13-27-19-6-2-5-15-10-22-9-7-16(15)19/h2-10,12H,11,13H2,1H3,(H,24,26)
InChIKey:
YTJUIHYOIIFTRZ-UHFFFAOYSA-N

Cite this record

CBID:510249 http://www.chembase.cn/molecule-510249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(isoquinolin-5-yloxy)methyl]-N-[(3-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
IUPAC Traditional name
2-[(isoquinolin-5-yloxy)methyl]-N-[(3-methylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
Synonyms
2-[(5-isoquinolinyloxy)methyl]-N-[(3-methyl-2-pyridinyl)methyl]-1,3-oxazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40496680 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.08579  H Acceptors
H Donor LogD (pH = 5.5) 1.7892152 
LogD (pH = 7.4) 1.887423  Log P 1.8887705 
Molar Refractivity 102.0413 cm3 Polarizability 40.1652 Å3
Polar Surface Area 90.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.29  LOG S -4.75 
Polar Surface Area 90.14 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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