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2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-methoxybenzamide
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ChemBase ID:
360337
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Molecular Formular:
C24H33N3O4
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Molecular Mass:
427.53652
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Monoisotopic Mass:
427.24710655
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SMILES and InChIs
SMILES:
c1(C(=O)NCc2onc(c2)CC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
Canonical SMILES:
COc1ccc(c(c1)C(=O)NCc1onc(c1)CC)OC1CCN(CC1)C1CCCC1
InChI:
InChI=1S/C24H33N3O4/c1-3-17-14-21(31-26-17)16-25-24(28)22-15-20(29-2)8-9-23(22)30-19-10-12-27(13-11-19)18-6-4-5-7-18/h8-9,14-15,18-19H,3-7,10-13,16H2,1-2H3,(H,25,28)
InChIKey:
IAOGKMJCYDEGPX-UHFFFAOYSA-N
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Cite this record
CBID:360337 http://www.chembase.cn/molecule-360337.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-methoxybenzamide
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IUPAC Traditional name
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2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-5-methoxybenzamide
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Synonyms
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2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(3-ethyl-5-isoxazolyl)methyl]-5-methoxybenzamide
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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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13.40166
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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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-0.41827768
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LogD (pH = 7.4)
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0.9021272
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Log P
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2.9546533
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Molar Refractivity
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119.9743 cm3
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Polarizability
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45.87141 Å3
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Polar Surface Area
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76.83 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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3.04
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LOG S
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-5.34
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Polar Surface Area
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76.83 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