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3-(3-hydroxy-3-methylbutyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
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ChemBase ID:
340560
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Molecular Formular:
C21H28N2O4
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Molecular Mass:
372.45802
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Monoisotopic Mass:
372.20490739
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SMILES and InChIs
SMILES:
C(=O)(N[C@@H]1[C@H](Cc2onc(c2)C)COC1)c1cc(CCC(O)(C)C)ccc1
Canonical SMILES:
Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)CCC(O)(C)C
InChI:
InChI=1S/C21H28N2O4/c1-14-9-18(27-23-14)11-17-12-26-13-19(17)22-20(24)16-6-4-5-15(10-16)7-8-21(2,3)25/h4-6,9-10,17,19,25H,7-8,11-13H2,1-3H3,(H,22,24)/t17-,19+/m1/s1
InChIKey:
YKJCOFFVUVOOSI-MJGOQNOKSA-N
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Cite this record
CBID:340560 http://www.chembase.cn/molecule-340560.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-hydroxy-3-methylbutyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
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IUPAC Traditional name
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3-(3-hydroxy-3-methylbutyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
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Synonyms
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3-(3-hydroxy-3-methylbutyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}benzamide
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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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14.923455
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.9295202
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LogD (pH = 7.4)
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1.9295257
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Log P
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1.9295257
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Molar Refractivity
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104.0495 cm3
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Polarizability
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39.43786 Å3
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Polar Surface Area
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84.59 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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5
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H Donor
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2
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Log P
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1.42
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LOG S
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-3.13
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Polar Surface Area
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84.59 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