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N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

ChemBase ID: 320750
Molecular Formular: C24H27N5O5S
Molecular Mass: 497.56668
Monoisotopic Mass: 497.17328999
SMILES and InChIs

SMILES:
c1(nc(c(o1)C)CNC(=O)C1CN(C(=O)C1)Cc1ncccc1)c1c(NS(=O)(=O)CC)cccc1
Canonical SMILES:
CCS(=O)(=O)Nc1ccccc1c1oc(c(n1)CNC(=O)C1CC(=O)N(C1)Cc1ccccn1)C
InChI:
InChI=1S/C24H27N5O5S/c1-3-35(32,33)28-20-10-5-4-9-19(20)24-27-21(16(2)34-24)13-26-23(31)17-12-22(30)29(14-17)15-18-8-6-7-11-25-18/h4-11,17,28H,3,12-15H2,1-2H3,(H,26,31)
InChIKey:
BZCLOYPXJYZVFM-UHFFFAOYSA-N

Cite this record

CBID:320750 http://www.chembase.cn/molecule-320750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
IUPAC Traditional name
N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
Synonyms
N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11048824 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 7.7729964  H Acceptors
H Donor LogD (pH = 5.5) -0.13770726 
LogD (pH = 7.4) -0.25113523  Log P -0.117970906 
Molar Refractivity 138.4996 cm3 Polarizability 50.662342 Å3
Polar Surface Area 134.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.04  LOG S -3.55 
Polar Surface Area 134.5 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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