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N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide

ChemBase ID: 350100
Molecular Formular: C18H21N5O4S
Molecular Mass: 403.45544
Monoisotopic Mass: 403.13142518
SMILES and InChIs

SMILES:
n1(ncc(c1)NC(=O)CSc1ccccc1)CC(=O)NCCN1C(=O)OCC1
Canonical SMILES:
O=C(Nc1cnn(c1)CC(=O)NCCN1CCOC1=O)CSc1ccccc1
InChI:
InChI=1S/C18H21N5O4S/c24-16(19-6-7-22-8-9-27-18(22)26)12-23-11-14(10-20-23)21-17(25)13-28-15-4-2-1-3-5-15/h1-5,10-11H,6-9,12-13H2,(H,19,24)(H,21,25)
InChIKey:
VUEWGRXPQDOURU-UHFFFAOYSA-N

Cite this record

CBID:350100 http://www.chembase.cn/molecule-350100.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
IUPAC Traditional name
N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-2-(phenylsulfanyl)acetamide
Synonyms
N-[1-(2-oxo-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]-2-(phenylthio)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.537456  H Acceptors
H Donor LogD (pH = 5.5) 0.21827869 
LogD (pH = 7.4) 0.21826586  Log P 0.21829614 
Molar Refractivity 116.9782 cm3 Polarizability 40.013622 Å3
Polar Surface Area 105.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.2  LOG S -3.75 
Polar Surface Area 105.56 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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