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1-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-2-ol
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ChemBase ID:
340762
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Molecular Formular:
C15H22N4O2
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Molecular Mass:
290.36078
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Monoisotopic Mass:
290.17427596
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SMILES and InChIs
SMILES:
n1c(onc1CC(C)C)c1cnc(NCC(O)CC)cc1
Canonical SMILES:
CCC(CNc1ccc(cn1)c1onc(n1)CC(C)C)O
InChI:
InChI=1S/C15H22N4O2/c1-4-12(20)9-17-13-6-5-11(8-16-13)15-18-14(19-21-15)7-10(2)3/h5-6,8,10,12,20H,4,7,9H2,1-3H3,(H,16,17)
InChIKey:
DUDBLVAUBMXFRG-UHFFFAOYSA-N
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Cite this record
CBID:340762 http://www.chembase.cn/molecule-340762.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-2-ol
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IUPAC Traditional name
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1-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-2-ol
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Synonyms
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1-{[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]amino}-2-butanol
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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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14.890237
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.7764595
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LogD (pH = 7.4)
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2.8933723
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Log P
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2.8950984
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Molar Refractivity
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93.7621 cm3
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Polarizability
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31.235764 Å3
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Polar Surface Area
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84.07 Å2
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Rotatable Bonds
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7
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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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2
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Log P
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2.55
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LOG S
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-4.04
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Polar Surface Area
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84.07 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent