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N-(4-{5-methyl-4-[(3-methylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
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ChemBase ID:
341664
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Molecular Formular:
C22H24N4O3
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Molecular Mass:
392.45096
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Monoisotopic Mass:
392.18484065
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SMILES and InChIs
SMILES:
n1c(oc(c1CNC(=O)CC(C)C)C)c1ccc(NC(=O)c2cnccc2)cc1
Canonical SMILES:
CC(CC(=O)NCc1nc(oc1C)c1ccc(cc1)NC(=O)c1cccnc1)C
InChI:
InChI=1S/C22H24N4O3/c1-14(2)11-20(27)24-13-19-15(3)29-22(26-19)16-6-8-18(9-7-16)25-21(28)17-5-4-10-23-12-17/h4-10,12,14H,11,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKey:
UGBZFZVGCOHTDR-UHFFFAOYSA-N
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Cite this record
CBID:341664 http://www.chembase.cn/molecule-341664.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(4-{5-methyl-4-[(3-methylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
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IUPAC Traditional name
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N-(4-{5-methyl-4-[(3-methylbutanamido)methyl]-1,3-oxazol-2-yl}phenyl)pyridine-3-carboxamide
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Synonyms
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N-[4-(5-methyl-4-{[(3-methylbutanoyl)amino]methyl}-1,3-oxazol-2-yl)phenyl]nicotinamide
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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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12.632783
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.4679432
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LogD (pH = 7.4)
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2.4718392
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Log P
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2.4718916
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Molar Refractivity
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121.5668 cm3
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Polarizability
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42.313904 Å3
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Polar Surface Area
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97.12 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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5
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H Donor
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2
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Log P
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2.22
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LOG S
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-5.42
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Polar Surface Area
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97.12 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