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N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

ChemBase ID: 320468
Molecular Formular: C23H27N5O3
Molecular Mass: 421.49218
Monoisotopic Mass: 421.21138975
SMILES and InChIs

SMILES:
c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)N(Cc1nocc1)C
Canonical SMILES:
CN(C(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1)Cc1nocc1
InChI:
InChI=1S/C23H27N5O3/c1-26(16-20-9-15-31-25-20)23(29)21-18-30-22(24-21)17-28-13-11-27(12-14-28)10-5-8-19-6-3-2-4-7-19/h2-9,15,18H,10-14,16-17H2,1H3/b8-5+
InChIKey:
YVKPLEUVRXBBBP-VMPITWQZSA-N

Cite this record

CBID:320468 http://www.chembase.cn/molecule-320468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
IUPAC Traditional name
N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
Synonyms
N-(3-isoxazolylmethyl)-N-methyl-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.31722158  LogD (pH = 7.4) 1.7737867 
Log P 1.965542  Molar Refractivity 119.6506 cm3
Polarizability 44.89572 Å3 Polar Surface Area 78.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.41  LOG S -1.14 
Polar Surface Area 78.85 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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