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N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
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ChemBase ID:
320995
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Molecular Formular:
C21H19N3O3
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Molecular Mass:
361.39386
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Monoisotopic Mass:
361.14264148
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SMILES and InChIs
SMILES:
n1c(oc2c1cc(C(=O)NCc1onc(c1)C)cc2)CCc1ccccc1
Canonical SMILES:
Cc1noc(c1)CNC(=O)c1ccc2c(c1)nc(o2)CCc1ccccc1
InChI:
InChI=1S/C21H19N3O3/c1-14-11-17(27-24-14)13-22-21(25)16-8-9-19-18(12-16)23-20(26-19)10-7-15-5-3-2-4-6-15/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,22,25)
InChIKey:
QBESZFZHCJVUPS-UHFFFAOYSA-N
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Cite this record
CBID:320995 http://www.chembase.cn/molecule-320995.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
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IUPAC Traditional name
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N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-carboxamide
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Synonyms
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N-[(3-methyl-5-isoxazolyl)methyl]-2-(2-phenylethyl)-1,3-benzoxazole-5-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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14.154535
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.936539
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LogD (pH = 7.4)
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2.9365447
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Log P
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2.936545
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Molar Refractivity
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100.9854 cm3
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Polarizability
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38.956852 Å3
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Polar Surface Area
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81.16 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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5
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H Donor
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1
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Log P
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3.12
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LOG S
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-5.89
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Polar Surface Area
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81.16 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