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N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
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ChemBase ID:
370590
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Molecular Formular:
C11H13N3O3S
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Molecular Mass:
267.30422
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Monoisotopic Mass:
267.06776229
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SMILES and InChIs
SMILES:
n1c(onc1CCNC(=O)c1c(ccs1)C)CO
Canonical SMILES:
OCc1onc(n1)CCNC(=O)c1sccc1C
InChI:
InChI=1S/C11H13N3O3S/c1-7-3-5-18-10(7)11(16)12-4-2-8-13-9(6-15)17-14-8/h3,5,15H,2,4,6H2,1H3,(H,12,16)
InChIKey:
BMNYWFWUUHCUCK-UHFFFAOYSA-N
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Cite this record
CBID:370590 http://www.chembase.cn/molecule-370590.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
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IUPAC Traditional name
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N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
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Synonyms
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N-{2-[5-(hydroxymethyl)-1,2,4-oxadiazol-3-yl]ethyl}-3-methylthiophene-2-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.81506
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.0103585
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LogD (pH = 7.4)
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1.0103568
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Log P
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1.0103585
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Molar Refractivity
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67.5459 cm3
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Polarizability
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24.600698 Å3
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Polar Surface Area
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88.25 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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0.23
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LOG S
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-2.66
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Polar Surface Area
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88.25 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent