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2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,4-dihydroquinolin-4-one
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ChemBase ID:
370504
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Molecular Formular:
C20H24N4O2
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Molecular Mass:
352.43016
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Monoisotopic Mass:
352.18992603
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SMILES and InChIs
SMILES:
c1(nc(no1)CC1CCN(CC1)CCC)c1[nH]c2c(c(=O)c1)cccc2
Canonical SMILES:
CCCN1CCC(CC1)Cc1noc(n1)c1cc(=O)c2c([nH]1)cccc2
InChI:
InChI=1S/C20H24N4O2/c1-2-9-24-10-7-14(8-11-24)12-19-22-20(26-23-19)17-13-18(25)15-5-3-4-6-16(15)21-17/h3-6,13-14H,2,7-12H2,1H3,(H,21,25)
InChIKey:
HYUSDJCJDZCTLE-UHFFFAOYSA-N
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Cite this record
CBID:370504 http://www.chembase.cn/molecule-370504.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1,4-dihydroquinolin-4-one
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IUPAC Traditional name
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2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}-1H-quinolin-4-one
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Synonyms
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2-{3-[(1-propylpiperidin-4-yl)methyl]-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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6.6263943
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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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0.24002786
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LogD (pH = 7.4)
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1.2378759
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Log P
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1.3080676
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Molar Refractivity
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104.9935 cm3
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Polarizability
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38.141556 Å3
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Polar Surface Area
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71.26 Å2
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Rotatable Bonds
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5
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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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4.3
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LOG S
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-4.43
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Polar Surface Area
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75.02 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