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5-{[benzyl(methyl)amino]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
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ChemBase ID:
320903
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Molecular Formular:
C18H21N5O2
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Molecular Mass:
339.39164
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Monoisotopic Mass:
339.16952494
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SMILES and InChIs
SMILES:
c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1cn(nc1)C
Canonical SMILES:
CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1cnn(c1)C
InChI:
InChI=1S/C18H21N5O2/c1-22(11-14-6-4-3-5-7-14)13-16-8-17(21-25-16)18(24)19-9-15-10-20-23(2)12-15/h3-8,10,12H,9,11,13H2,1-2H3,(H,19,24)
InChIKey:
VTXPBTVLHQIWGY-UHFFFAOYSA-N
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Cite this record
CBID:320903 http://www.chembase.cn/molecule-320903.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-{[benzyl(methyl)amino]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
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IUPAC Traditional name
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5-{[benzyl(methyl)amino]methyl}-N-[(1-methylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
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Synonyms
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5-{[benzyl(methyl)amino]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-isoxazolecarboxamide
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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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12.100186
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.02833562
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LogD (pH = 7.4)
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1.3735234
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Log P
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1.5361621
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Molar Refractivity
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107.6519 cm3
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Polarizability
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35.80645 Å3
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Polar Surface Area
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76.19 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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1.33
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LOG S
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-3.23
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Polar Surface Area
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76.19 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