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2-methyl-2-{4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}propanenitrile

ChemBase ID: 341175
Molecular Formular: C19H17N3O
Molecular Mass: 303.35778
Monoisotopic Mass: 303.13716218
SMILES and InChIs

SMILES:
c1(nnc(o1)C)c1c(c2ccc(C(C#N)(C)C)cc2)cccc1
Canonical SMILES:
N#CC(c1ccc(cc1)c1ccccc1c1nnc(o1)C)(C)C
InChI:
InChI=1S/C19H17N3O/c1-13-21-22-18(23-13)17-7-5-4-6-16(17)14-8-10-15(11-9-14)19(2,3)12-20/h4-11H,1-3H3
InChIKey:
BYJTXOPDCJVPNU-UHFFFAOYSA-N

Cite this record

CBID:341175 http://www.chembase.cn/molecule-341175.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-2-{4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}propanenitrile
IUPAC Traditional name
2-methyl-2-{4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl}propanenitrile
Synonyms
2-methyl-2-[2'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-yl]propanenitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13983215 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 1.95 
LOG S -3.34  Polar Surface Area 62.71 Å2
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.5444434 
LogD (pH = 7.4) 3.5444436  Log P 3.5444436 
Molar Refractivity 101.0245 cm3 Polarizability 35.676292 Å3
Polar Surface Area 62.71 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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