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N-(butan-2-yl)-4-methyl-N-(3-phenylprop-2-yn-1-yl)-1,3-oxazole-5-carboxamide

ChemBase ID: 341052
Molecular Formular: C18H20N2O2
Molecular Mass: 296.3636
Monoisotopic Mass: 296.15247789
SMILES and InChIs

SMILES:
c1(C(=O)N(CC#Cc2ccccc2)C(CC)C)c(nco1)C
Canonical SMILES:
CCC(N(C(=O)c1ocnc1C)CC#Cc1ccccc1)C
InChI:
InChI=1S/C18H20N2O2/c1-4-14(2)20(18(21)17-15(3)19-13-22-17)12-8-11-16-9-6-5-7-10-16/h5-7,9-10,13-14H,4,12H2,1-3H3
InChIKey:
NTHODTSAQHOJDZ-UHFFFAOYSA-N

Cite this record

CBID:341052 http://www.chembase.cn/molecule-341052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(butan-2-yl)-4-methyl-N-(3-phenylprop-2-yn-1-yl)-1,3-oxazole-5-carboxamide
IUPAC Traditional name
4-methyl-N-(3-phenylprop-2-yn-1-yl)-N-(sec-butyl)-1,3-oxazole-5-carboxamide
Synonyms
N-(sec-butyl)-4-methyl-N-(3-phenyl-2-propyn-1-yl)-1,3-oxazole-5-carboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13966501 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Polar Surface Area 46.34 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 2.04  LOG S -3.1 
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 2.7587233  LogD (pH = 7.4) 2.7587235 
Log P 2.7587235  Molar Refractivity 84.0441 cm3
Polarizability 32.29075 Å3 Polar Surface Area 46.34 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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