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1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
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ChemBase ID:
320232
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Molecular Formular:
C26H33N5O4
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Molecular Mass:
479.57132
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Monoisotopic Mass:
479.25325456
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SMILES and InChIs
SMILES:
N1(C(=O)C(CC1=O)(CC(=O)N1CCN(c2nonc2C)CC1)c1ccccc1)CC1CCCCC1
Canonical SMILES:
O=C(N1CCN(CC1)c1nonc1C)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
InChI:
InChI=1S/C26H33N5O4/c1-19-24(28-35-27-19)30-14-12-29(13-15-30)22(32)16-26(21-10-6-3-7-11-21)17-23(33)31(25(26)34)18-20-8-4-2-5-9-20/h3,6-7,10-11,20H,2,4-5,8-9,12-18H2,1H3
InChIKey:
CGWBNGRMDFIOIJ-UHFFFAOYSA-N
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Cite this record
CBID:320232 http://www.chembase.cn/molecule-320232.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
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IUPAC Traditional name
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1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
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Synonyms
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1-(cyclohexylmethyl)-3-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]-2-oxoethyl}-3-phenyl-2,5-pyrrolidinedione
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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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18.605452
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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2.3949413
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LogD (pH = 7.4)
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2.3949416
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Log P
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2.3949416
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Molar Refractivity
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131.7998 cm3
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Polarizability
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49.58832 Å3
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Polar Surface Area
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99.85 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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6
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H Donor
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0
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Log P
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3.0
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LOG S
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-5.25
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Polar Surface Area
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99.85 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