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N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

ChemBase ID: 470401
Molecular Formular: C22H23N5O3
Molecular Mass: 405.44972
Monoisotopic Mass: 405.18008962
SMILES and InChIs

SMILES:
c1(c(n(nc1C)CC)C)CNC(=O)c1noc(c1)COc1cc2c(nccc2)cc1
Canonical SMILES:
CCn1nc(c(c1C)CNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
InChI:
InChI=1S/C22H23N5O3/c1-4-27-15(3)19(14(2)25-27)12-24-22(28)21-11-18(30-26-21)13-29-17-7-8-20-16(10-17)6-5-9-23-20/h5-11H,4,12-13H2,1-3H3,(H,24,28)
InChIKey:
WZMGNIMYPCWASZ-UHFFFAOYSA-N

Cite this record

CBID:470401 http://www.chembase.cn/molecule-470401.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
IUPAC Traditional name
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
Synonyms
N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.070566  H Acceptors
H Donor LogD (pH = 5.5) 2.2281654 
LogD (pH = 7.4) 2.281751  Log P 2.282488 
Molar Refractivity 123.9835 cm3 Polarizability 43.242565 Å3
Polar Surface Area 95.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.65  LOG S -6.17 
Polar Surface Area 95.07 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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