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747413-08-7 molecular structure
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5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide

ChemBase ID: 4618
Molecular Formular: C19H17ClN2O5
Molecular Mass: 388.80168
Monoisotopic Mass: 388.08259933
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1c(C(=O)NCC)noc1c1cc(Cl)c(O)cc1O
Canonical SMILES:
CCNC(=O)c1noc(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O
InChI:
InChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
InChIKey:
JXPCDMPJCKNLBY-UHFFFAOYSA-N

Cite this record

CBID:4618 http://www.chembase.cn/molecule-4618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
IUPAC Traditional name
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1,2-oxazole-3-carboxamide
Synonyms
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE
VER-50589
CAS Number
747413-08-7
PubChem SID
160968050
99443435
PubChem CID
16058668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Selleck Chemicals
S7459 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 7.168709  H Acceptors
H Donor LogD (pH = 5.5) 3.1993122 
LogD (pH = 7.4) 2.7629795  Log P 3.2084606 
Molar Refractivity 101.2314 cm3 Polarizability 40.361916 Å3
Polar Surface Area 104.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 3.82  LOG S -3.69 
Solubility (Water) 7.95e-02 g/l 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
HSP (e.g. HSP90) expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB06964 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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