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1-(4-hydroxy-1,2-oxazolidin-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

ChemBase ID: 450145
Molecular Formular: C16H20N2O3
Molecular Mass: 288.3416
Monoisotopic Mass: 288.14739251
SMILES and InChIs

SMILES:
c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1OCC(C1)O
Canonical SMILES:
OC1CON(C1)C(=O)Cc1c(C)[nH]c2c1cc(C)cc2C
InChI:
InChI=1S/C16H20N2O3/c1-9-4-10(2)16-14(5-9)13(11(3)17-16)6-15(20)18-7-12(19)8-21-18/h4-5,12,17,19H,6-8H2,1-3H3
InChIKey:
DEGTXAHHJKFTOX-UHFFFAOYSA-N

Cite this record

CBID:450145 http://www.chembase.cn/molecule-450145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxy-1,2-oxazolidin-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
IUPAC Traditional name
1-(4-hydroxy-1,2-oxazolidin-2-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
Synonyms
2-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-4-isoxazolidinol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.925981  H Acceptors
H Donor LogD (pH = 5.5) 1.9258127 
LogD (pH = 7.4) 1.9258126  Log P 1.9258127 
Molar Refractivity 80.6435 cm3 Polarizability 31.81261 Å3
Polar Surface Area 65.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.98  LOG S -2.14 
Polar Surface Area 65.56 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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