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methyl 4-(4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

ChemBase ID: 460276
Molecular Formular: C25H27N3O5
Molecular Mass: 449.49898
Monoisotopic Mass: 449.19507098
SMILES and InChIs

SMILES:
n1c(c(oc1c1ccc(C(=O)OC)cc1)C)CN1CCN(C(=O)c2ccc(cc2)OC)CC1
Canonical SMILES:
COc1ccc(cc1)C(=O)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)C(=O)OC
InChI:
InChI=1S/C25H27N3O5/c1-17-22(26-23(33-17)18-4-6-20(7-5-18)25(30)32-3)16-27-12-14-28(15-13-27)24(29)19-8-10-21(31-2)11-9-19/h4-11H,12-16H2,1-3H3
InChIKey:
CDRGWOFTIRJDON-UHFFFAOYSA-N

Cite this record

CBID:460276 http://www.chembase.cn/molecule-460276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
IUPAC Traditional name
methyl 4-(4-{[4-(4-methoxybenzoyl)piperazin-1-yl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate
Synonyms
methyl 4-(4-{[4-(4-methoxybenzoyl)-1-piperazinyl]methyl}-5-methyl-1,3-oxazol-2-yl)benzoate

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.4804573  LogD (pH = 7.4) 2.9262908 
Log P 2.9363315  Molar Refractivity 134.5195 cm3
Polarizability 47.725384 Å3 Polar Surface Area 85.11 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.27  LOG S -3.85 
Polar Surface Area 85.11 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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