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N-(1H-1,3-benzodiazol-2-yl)-2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
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ChemBase ID:
460198
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Molecular Formular:
C16H18N6O3
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Molecular Mass:
342.35252
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Monoisotopic Mass:
342.14403847
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)cccc2)NC(=O)CNCc1nc(on1)C1OCCC1
Canonical SMILES:
O=C(Nc1nc2c([nH]1)cccc2)CNCc1noc(n1)C1CCCO1
InChI:
InChI=1S/C16H18N6O3/c23-14(21-16-18-10-4-1-2-5-11(10)19-16)9-17-8-13-20-15(25-22-13)12-6-3-7-24-12/h1-2,4-5,12,17H,3,6-9H2,(H2,18,19,21,23)
InChIKey:
YXOLWHUJIWXHMA-UHFFFAOYSA-N
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Cite this record
CBID:460198 http://www.chembase.cn/molecule-460198.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1H-1,3-benzodiazol-2-yl)-2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
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IUPAC Traditional name
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N-(1H-1,3-benzodiazol-2-yl)-2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
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Synonyms
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N-1H-benzimidazol-2-yl-2-({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
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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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9.554717
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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1.0422084
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LogD (pH = 7.4)
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1.3365471
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Log P
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1.3449013
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Molar Refractivity
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90.3589 cm3
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Polarizability
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34.95798 Å3
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Polar Surface Area
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117.96 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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7
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H Donor
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3
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Log P
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0.02
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LOG S
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-3.02
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Polar Surface Area
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117.96 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent