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N-(3,4-dimethylphenyl)-2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
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ChemBase ID:
320634
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Molecular Formular:
C20H28N4O3
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Molecular Mass:
372.46132
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Monoisotopic Mass:
372.21614078
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SMILES and InChIs
SMILES:
c1(nc(no1)CCOC)C1N(CC(=O)Nc2cc(c(cc2)C)C)CCCC1
Canonical SMILES:
COCCc1noc(n1)C1CCCCN1CC(=O)Nc1ccc(c(c1)C)C
InChI:
InChI=1S/C20H28N4O3/c1-14-7-8-16(12-15(14)2)21-19(25)13-24-10-5-4-6-17(24)20-22-18(23-27-20)9-11-26-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3,(H,21,25)
InChIKey:
KEVJGJITUCONDY-UHFFFAOYSA-N
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Cite this record
CBID:320634 http://www.chembase.cn/molecule-320634.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3,4-dimethylphenyl)-2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
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IUPAC Traditional name
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N-(3,4-dimethylphenyl)-2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
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Synonyms
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N-(3,4-dimethylphenyl)-2-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}acetamide
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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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13.816796
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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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2.9981885
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LogD (pH = 7.4)
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3.3424377
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Log P
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3.349188
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Molar Refractivity
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106.6526 cm3
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Polarizability
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39.59717 Å3
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Polar Surface Area
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80.49 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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6
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H Donor
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1
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Log P
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2.05
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LOG S
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-3.67
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Polar Surface Area
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80.49 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