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N-[(2S,4R,6S)-2-(2-cyanophenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide

ChemBase ID: 341319
Molecular Formular: C22H24N2O2
Molecular Mass: 348.43816
Monoisotopic Mass: 348.18377802
SMILES and InChIs

SMILES:
[C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1)c1c(C#N)cccc1
Canonical SMILES:
N#Cc1ccccc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CCc1ccccc1
InChI:
InChI=1S/C22H24N2O2/c1-16(25)24-19-13-20(12-11-17-7-3-2-4-8-17)26-22(14-19)21-10-6-5-9-18(21)15-23/h2-10,19-20,22H,11-14H2,1H3,(H,24,25)/t19-,20+,22+/m1/s1
InChIKey:
SSWSRFUYTYGJEA-URVUXULASA-N

Cite this record

CBID:341319 http://www.chembase.cn/molecule-341319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(2S,4R,6S)-2-(2-cyanophenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide
IUPAC Traditional name
N-[(2S,4R,6S)-2-(2-cyanophenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide
Synonyms
N-[(2S*,4R*,6S*)-2-(2-cyanophenyl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 14.853608  H Acceptors
H Donor LogD (pH = 5.5) 3.31238 
LogD (pH = 7.4) 3.3123803  Log P 3.3123803 
Molar Refractivity 101.4813 cm3 Polarizability 39.42201 Å3
Polar Surface Area 62.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.15  LOG S -3.84 
Polar Surface Area 62.12 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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