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methyl 4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamido)butanoate

ChemBase ID: 420027
Molecular Formular: C20H24ClN3O4
Molecular Mass: 405.87526
Monoisotopic Mass: 405.14553394
SMILES and InChIs

SMILES:
c1(nnc(o1)CCC(=O)NCCCC(=O)OC)C1(c2ccc(cc2)Cl)CCC1
Canonical SMILES:
COC(=O)CCCNC(=O)CCc1nnc(o1)C1(CCC1)c1ccc(cc1)Cl
InChI:
InChI=1S/C20H24ClN3O4/c1-27-18(26)4-2-13-22-16(25)9-10-17-23-24-19(28-17)20(11-3-12-20)14-5-7-15(21)8-6-14/h5-8H,2-4,9-13H2,1H3,(H,22,25)
InChIKey:
CSYDFCMGVSSKTE-UHFFFAOYSA-N

Cite this record

CBID:420027 http://www.chembase.cn/molecule-420027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamido)butanoate
IUPAC Traditional name
methyl 4-(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanamido)butanoate
Synonyms
methyl 4-[(3-{5-[1-(4-chlorophenyl)cyclobutyl]-1,3,4-oxadiazol-2-yl}propanoyl)amino]butanoate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.976591  H Acceptors
H Donor LogD (pH = 5.5) 2.1101904 
LogD (pH = 7.4) 2.1101904  Log P 2.1101904 
Molar Refractivity 115.6807 cm3 Polarizability 40.2412 Å3
Polar Surface Area 94.32 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.48  LOG S -6.07 
Polar Surface Area 94.32 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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