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N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
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ChemBase ID:
320661
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Molecular Formular:
C19H18N6O3
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Molecular Mass:
378.38462
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Monoisotopic Mass:
378.14403847
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SMILES and InChIs
SMILES:
c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1nc([nH]n1)C)C
Canonical SMILES:
O=C(c1coc(n1)COc1cccc2c1nccc2)NC(c1n[nH]c(n1)C)C
InChI:
InChI=1S/C19H18N6O3/c1-11(18-22-12(2)24-25-18)21-19(26)14-9-28-16(23-14)10-27-15-7-3-5-13-6-4-8-20-17(13)15/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,24,25)
InChIKey:
BBOPHKHDOBDGRI-UHFFFAOYSA-N
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Cite this record
CBID:320661 http://www.chembase.cn/molecule-320661.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
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IUPAC Traditional name
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N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
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Synonyms
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N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
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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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9.026659
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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1.8158284
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LogD (pH = 7.4)
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1.8072972
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Log P
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1.817164
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Molar Refractivity
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100.614 cm3
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Polarizability
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38.86258 Å3
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Polar Surface Area
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118.82 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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7
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H Donor
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2
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Log P
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-0.44
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LOG S
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-2.89
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Polar Surface Area
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118.82 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