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(4S,4aS,8aS)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
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ChemBase ID:
420138
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Molecular Formular:
C28H34N2O3
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Molecular Mass:
446.58116
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Monoisotopic Mass:
446.25694296
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SMILES and InChIs
SMILES:
c1(nc(c(o1)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1c1nc(c(o1)C)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
InChI:
InChI=1S/C28H34N2O3/c1-3-32-26-16-10-7-13-22(26)27-29-24(20(2)33-27)19-30-18-17-28(31,21-11-5-4-6-12-21)23-14-8-9-15-25(23)30/h4-7,10-13,16,23,25,31H,3,8-9,14-15,17-19H2,1-2H3/t23-,25-,28+/m0/s1
InChIKey:
ILTOZSPITAEUNA-YRLRHBCXSA-N
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Cite this record
CBID:420138 http://www.chembase.cn/molecule-420138.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S,4aS,8aS)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
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IUPAC Traditional name
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(4S,4aS,8aS)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
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Synonyms
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(4S*,4aS*,8aS*)-1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenyldecahydro-4-quinolinol
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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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13.790866
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.7836368
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LogD (pH = 7.4)
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3.5179703
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Log P
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4.7270393
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Molar Refractivity
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140.6355 cm3
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Polarizability
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51.417664 Å3
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Polar Surface Area
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58.73 Å2
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Rotatable Bonds
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6
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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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1
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Log P
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4.85
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LOG S
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-5.5
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Polar Surface Area
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58.73 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent