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2-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamide
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ChemBase ID:
200235
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Molecular Formular:
C19H28N2O3
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Molecular Mass:
332.43722
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Monoisotopic Mass:
332.20999277
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SMILES and InChIs
SMILES:
N1(C(C2C(CC1)(O)CCCC2)c1c(OCC)cccc1)CC(=O)N
Canonical SMILES:
CCOc1ccccc1C1N(CCC2(C1CCCC2)O)CC(=O)N
InChI:
InChI=1S/C19H28N2O3/c1-2-24-16-9-4-3-7-14(16)18-15-8-5-6-10-19(15,23)11-12-21(18)13-17(20)22/h3-4,7,9,15,18,23H,2,5-6,8,10-13H2,1H3,(H2,20,22)
InChIKey:
NSQCTWVLEZYELM-UHFFFAOYSA-N
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Cite this record
CBID:200235 http://www.chembase.cn/molecule-200235.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamide
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IUPAC Traditional name
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2-[1-(2-ethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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14.441904
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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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-0.28097683
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LogD (pH = 7.4)
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1.2114978
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Log P
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1.425912
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Molar Refractivity
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93.4912 cm3
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Polarizability
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36.837452 Å3
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Polar Surface Area
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75.79 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent