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2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinolin-4-one
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ChemBase ID:
410498
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Molecular Formular:
C15H13N3O3
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Molecular Mass:
283.28202
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Monoisotopic Mass:
283.09569129
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SMILES and InChIs
SMILES:
n1c(c2[nH]c3c(c(=O)c2)cccc3)onc1C1COCC1
Canonical SMILES:
O=c1cc([nH]c2c1cccc2)c1onc(n1)C1COCC1
InChI:
InChI=1S/C15H13N3O3/c19-13-7-12(16-11-4-2-1-3-10(11)13)15-17-14(18-21-15)9-5-6-20-8-9/h1-4,7,9H,5-6,8H2,(H,16,19)
InChIKey:
HTACXGPFVVKOIC-UHFFFAOYSA-N
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Cite this record
CBID:410498 http://www.chembase.cn/molecule-410498.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1,4-dihydroquinolin-4-one
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IUPAC Traditional name
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2-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]-1H-quinolin-4-one
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Synonyms
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2-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]quinolin-4(1H)-one
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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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6.632172
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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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1.7745204
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LogD (pH = 7.4)
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1.0484185
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Log P
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1.8043182
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Molar Refractivity
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79.4152 cm3
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Polarizability
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28.14541 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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2
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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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2.14
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LOG S
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-3.09
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Polar Surface Area
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81.01 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent