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N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
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ChemBase ID:
154161
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Molecular Formular:
C26H43NO3
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Molecular Mass:
417.62452
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Monoisotopic Mass:
417.32429424
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SMILES and InChIs
SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)NCCc1ccc(c(c1)O)O
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)NCCc1ccc(c(c1)O)O
InChI:
InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)27-21-20-23-18-19-24(28)25(29)22-23/h9-10,18-19,22,28-29H,2-8,11-17,20-21H2,1H3,(H,27,30)
InChIKey:
QQBPLXNESPTPNU-UHFFFAOYSA-N
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Cite this record
CBID:154161 http://www.chembase.cn/molecule-154161.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
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IUPAC Traditional name
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N-[2-(3,4-dihydroxyphenyl)ethyl]octadec-9-enamide
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Synonyms
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Polarizability
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49.350536 Å3
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Polar Surface Area
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69.56 Å2
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Rotatable Bonds
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18
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Lipinski's Rule of Five
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false
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Acid pKa
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9.2869005
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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7.6064644
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LogD (pH = 7.4)
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7.6009736
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Log P
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7.6065354
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Molar Refractivity
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127.4505 cm3
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
O2139
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Biochem/physiol Actions N-Oleoyldopamine is an endogenous vanilloid; weak CB1 receptor ligand. Caution Desiccate |
PATENTS
PATENTS
PubChem Patent
Google Patent