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1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one

ChemBase ID: 340623
Molecular Formular: C23H25N3O3
Molecular Mass: 391.4629
Monoisotopic Mass: 391.18959168
SMILES and InChIs

SMILES:
n1c(oc(n1)CCC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccc(cc1)c1ccccc1
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C(=O)CCc1nnc(o1)c1ccc(cc1)c1ccccc1
InChI:
InChI=1S/C23H25N3O3/c1-16-14-26(15-17(2)28-16)22(27)13-12-21-24-25-23(29-21)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-11,16-17H,12-15H2,1-2H3/t16-,17+
InChIKey:
ODFKTPAWJQFMAO-CALCHBBNSA-N

Cite this record

CBID:340623 http://www.chembase.cn/molecule-340623.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
IUPAC Traditional name
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[5-(4-phenylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
Synonyms
(2R*,6S*)-4-{3-[5-(4-biphenylyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2,6-dimethylmorpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13903855 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)
H Acceptors H Donor
LogD (pH = 5.5) 2.8296676  LogD (pH = 7.4) 2.8296678 
Log P 2.8296678  Molar Refractivity 122.0831 cm3
Polarizability 44.414913 Å3 Polar Surface Area 68.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.38  LOG S -5.11 
Polar Surface Area 68.46 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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