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2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethan-1-ol

ChemBase ID: 866318
Molecular Formular: C24H29N3O2
Molecular Mass: 391.50596
Monoisotopic Mass: 391.22597718
SMILES and InChIs

SMILES:
c1(nc(on1)CN(CC(c1ccccc1)O)C)C1(c2ccc(cc2)C)CCCC1
Canonical SMILES:
CN(CC(c1ccccc1)O)Cc1onc(n1)C1(CCCC1)c1ccc(cc1)C
InChI:
InChI=1S/C24H29N3O2/c1-18-10-12-20(13-11-18)24(14-6-7-15-24)23-25-22(29-26-23)17-27(2)16-21(28)19-8-4-3-5-9-19/h3-5,8-13,21,28H,6-7,14-17H2,1-2H3
InChIKey:
XSVYEXBFOCDRTG-UHFFFAOYSA-N

Cite this record

CBID:866318 http://www.chembase.cn/molecule-866318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethan-1-ol
IUPAC Traditional name
2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethanol
Synonyms
2-[methyl({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)amino]-1-phenylethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66836445 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)
Acid pKa 14.111321  H Acceptors
H Donor LogD (pH = 5.5) 4.074756 
LogD (pH = 7.4) 5.2219157  Log P 5.3011537 
Molar Refractivity 126.4761 cm3 Polarizability 44.291943 Å3
Polar Surface Area 62.39 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.27  LOG S -4.81 
Polar Surface Area 62.39 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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