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949023-16-9 molecular structure
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(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid

ChemBase ID: 293802
Molecular Formular: C24H21NO5
Molecular Mass: 403.42724
Monoisotopic Mass: 403.14197278
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

Cite this record

CBID:293802 http://www.chembase.cn/molecule-293802.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
IUPAC Traditional name
(4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid
Synonyms
(4S,5R)-3-Benzoyl-2-(4-methoxyphenyl)-4-phenyloxazolidine-5-carboxylic acid
CAS Number
949023-16-9
PubChem SID
180679333
PubChem CID
11047726

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD42169 Please log in.
Data Source Data ID
PubChem 11047726 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4779332  H Acceptors
H Donor LogD (pH = 5.5) 2.4067175 
LogD (pH = 7.4) 1.0377383  Log P 4.4195976 
Molar Refractivity 109.9304 cm3 Polarizability 42.700756 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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