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2-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(2-ethylhexyl)acetamide
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ChemBase ID:
200322
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Molecular Formular:
C26H42N2O3
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Molecular Mass:
430.62328
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Monoisotopic Mass:
430.31954321
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SMILES and InChIs
SMILES:
N1(C(C2C(CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCC(CC)CCCC
Canonical SMILES:
CCCCC(CNC(=O)CN1CCC2(C(C1c1ccc(cc1)OC)CCCC2)O)CC
InChI:
InChI=1S/C26H42N2O3/c1-4-6-9-20(5-2)18-27-24(29)19-28-17-16-26(30)15-8-7-10-23(26)25(28)21-11-13-22(31-3)14-12-21/h11-14,20,23,25,30H,4-10,15-19H2,1-3H3,(H,27,29)
InChIKey:
HDWMZLOXEHLERX-UHFFFAOYSA-N
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Cite this record
CBID:200322 http://www.chembase.cn/molecule-200322.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(2-ethylhexyl)acetamide
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IUPAC Traditional name
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2-[4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-(2-ethylhexyl)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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14.425244
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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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2.2651877
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LogD (pH = 7.4)
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3.926059
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Log P
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4.315358
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Molar Refractivity
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125.7875 cm3
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Polarizability
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49.73288 Å3
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Polar Surface Area
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61.8 Å2
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Rotatable Bonds
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10
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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