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5-(4-acetylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
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ChemBase ID:
370651
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Molecular Formular:
C20H25N3O4
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Molecular Mass:
371.4302
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Monoisotopic Mass:
371.1845063
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SMILES and InChIs
SMILES:
c1(noc(c1)COc1ccc(C(=O)C)cc1)C(=O)NCC1N(CCC1)CC
Canonical SMILES:
CCN1CCCC1CNC(=O)c1noc(c1)COc1ccc(cc1)C(=O)C
InChI:
InChI=1S/C20H25N3O4/c1-3-23-10-4-5-16(23)12-21-20(25)19-11-18(27-22-19)13-26-17-8-6-15(7-9-17)14(2)24/h6-9,11,16H,3-5,10,12-13H2,1-2H3,(H,21,25)
InChIKey:
BJAGTAMBUPLYDD-UHFFFAOYSA-N
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Cite this record
CBID:370651 http://www.chembase.cn/molecule-370651.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(4-acetylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
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IUPAC Traditional name
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5-(4-acetylphenoxymethyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]-1,2-oxazole-3-carboxamide
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Synonyms
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5-[(4-acetylphenoxy)methyl]-N-[(1-ethyl-2-pyrrolidinyl)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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12.161843
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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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-1.0247039
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LogD (pH = 7.4)
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0.74759156
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Log P
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1.6834254
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Molar Refractivity
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102.4381 cm3
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Polarizability
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38.71301 Å3
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Polar Surface Area
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84.67 Å2
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Rotatable Bonds
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8
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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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2.64
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LOG S
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-3.37
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Polar Surface Area
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84.67 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