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(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
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ChemBase ID:
293802
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Molecular Formular:
C24H21NO5
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Molecular Mass:
403.42724
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Monoisotopic Mass:
403.14197278
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SMILES and InChIs
SMILES:
O=C([C@H]1[C@H](c2ccccc2)N(C(=O)c2ccccc2)C(c2ccc(OC)cc2)O1)O
Canonical SMILES:
COc1ccc(cc1)C1O[C@H]([C@@H](N1C(=O)c1ccccc1)c1ccccc1)C(=O)O
InChI:
InChI=1S/C24H21NO5/c1-29-19-14-12-18(13-15-19)23-25(22(26)17-10-6-3-7-11-17)20(21(30-23)24(27)28)16-8-4-2-5-9-16/h2-15,20-21,23H,1H3,(H,27,28)/t20-,21+,23?/m0/s1
InChIKey:
RDVJYGYJBUIIOE-ZOAFEQKISA-N
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Cite this record
CBID:293802 http://www.chembase.cn/molecule-293802.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
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IUPAC Traditional name
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(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
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Synonyms
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(4S,5R)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.4779332
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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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2.4067175
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LogD (pH = 7.4)
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1.0377383
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Log P
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4.4195976
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Molar Refractivity
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109.9304 cm3
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Polarizability
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42.700756 Å3
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Polar Surface Area
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76.07 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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95+%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent