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{[({3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl](ethoxy)phosphoryl}(propan-2-yl)amine
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ChemBase ID:
84420
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Molecular Formular:
C17H24N3O3PS3
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Molecular Mass:
445.559521
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Monoisotopic Mass:
445.07174127
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SMILES and InChIs
SMILES:
n1c(onc1c1ccc(cc1)C1SCCS1)CSP(=O)(NC(C)C)OCC
Canonical SMILES:
CCOP(=O)(NC(C)C)SCc1onc(n1)c1ccc(cc1)C1SCCS1
InChI:
InChI=1S/C17H24N3O3PS3/c1-4-22-24(21,20-12(2)3)27-11-15-18-16(19-23-15)13-5-7-14(8-6-13)17-25-9-10-26-17/h5-8,12,17H,4,9-11H2,1-3H3,(H,20,21)
InChIKey:
NTLASTSVFHAITA-UHFFFAOYSA-N
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Cite this record
CBID:84420 http://www.chembase.cn/molecule-84420.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[({3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl](ethoxy)phosphoryl}(propan-2-yl)amine
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IUPAC Traditional name
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[({3-[4-(1,3-dithiolan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)sulfanyl(ethoxy)phosphoryl](isopropyl)amine
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Synonyms
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3-[4-(1,3-Dithiolan-2-yl)phenyl]-5-(ethoxyisopropylaminophosphoryl)thiomethyl-1,2,4-oxadiazole
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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
Acid pKa
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14.272286
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.28554
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LogD (pH = 7.4)
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4.2855396
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Log P
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4.28554
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Molar Refractivity
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128.2581 cm3
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Polarizability
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45.94 Å3
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Polar Surface Area
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77.25 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent