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N-ethyl-3-(1H-imidazol-2-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
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ChemBase ID:
470624
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Molecular Formular:
C19H23N5O2
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Molecular Mass:
353.41822
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Monoisotopic Mass:
353.185175
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SMILES and InChIs
SMILES:
n1c(noc1CC(C)C)CN(C(=O)c1cc(c2ncc[nH]2)ccc1)CC
Canonical SMILES:
CCN(C(=O)c1cccc(c1)c1ncc[nH]1)Cc1noc(n1)CC(C)C
InChI:
InChI=1S/C19H23N5O2/c1-4-24(12-16-22-17(26-23-16)10-13(2)3)19(25)15-7-5-6-14(11-15)18-20-8-9-21-18/h5-9,11,13H,4,10,12H2,1-3H3,(H,20,21)
InChIKey:
KIOAGQLVLVUPAC-UHFFFAOYSA-N
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Cite this record
CBID:470624 http://www.chembase.cn/molecule-470624.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-ethyl-3-(1H-imidazol-2-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
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IUPAC Traditional name
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N-ethyl-3-(1H-imidazol-2-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
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Synonyms
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N-ethyl-3-(1H-imidazol-2-yl)-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
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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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12.624075
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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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2.3722503
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LogD (pH = 7.4)
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3.0399606
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Log P
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3.06905
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Molar Refractivity
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110.6914 cm3
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Polarizability
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37.756992 Å3
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Polar Surface Area
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87.91 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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1
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Log P
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2.01
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LOG S
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-3.49
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Polar Surface Area
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87.91 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent