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3-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
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ChemBase ID:
370962
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Molecular Formular:
C20H17N5O3
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Molecular Mass:
375.38068
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Monoisotopic Mass:
375.13313943
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SMILES and InChIs
SMILES:
c12c(noc1CCN(C2)Cc1nc(on1)C(=O)N)c1c2c(ccc1)cccc2
Canonical SMILES:
NC(=O)c1onc(n1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
InChI:
InChI=1S/C20H17N5O3/c21-19(26)20-22-17(23-28-20)11-25-9-8-16-15(10-25)18(24-27-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7H,8-11H2,(H2,21,26)
InChIKey:
KZQPJMNHBWCITD-UHFFFAOYSA-N
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Cite this record
CBID:370962 http://www.chembase.cn/molecule-370962.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
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IUPAC Traditional name
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3-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
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Synonyms
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3-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
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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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11.14316
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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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LogD (pH = 5.5)
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2.1788368
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LogD (pH = 7.4)
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2.3063712
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Log P
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2.3083172
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Molar Refractivity
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103.8496 cm3
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Polarizability
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40.394535 Å3
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Polar Surface Area
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111.28 Å2
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Rotatable Bonds
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4
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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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1
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Log P
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1.71
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LOG S
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-3.4
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Polar Surface Area
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111.28 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