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N-cyclopropyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide

ChemBase ID: 340981
Molecular Formular: C19H22N2O3S
Molecular Mass: 358.45458
Monoisotopic Mass: 358.13511357
SMILES and InChIs

SMILES:
n1(c(=O)c(ccc1)OC)CC(=O)N(C1CC1)Cc1ccc(SC)cc1
Canonical SMILES:
COc1cccn(c1=O)CC(=O)N(C1CC1)Cc1ccc(cc1)SC
InChI:
InChI=1S/C19H22N2O3S/c1-24-17-4-3-11-20(19(17)23)13-18(22)21(15-7-8-15)12-14-5-9-16(25-2)10-6-14/h3-6,9-11,15H,7-8,12-13H2,1-2H3
InChIKey:
VKOVQZQOSBWNQU-UHFFFAOYSA-N

Cite this record

CBID:340981 http://www.chembase.cn/molecule-340981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-cyclopropyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
IUPAC Traditional name
N-cyclopropyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-{[4-(methylsulfanyl)phenyl]methyl}acetamide
Synonyms
N-cyclopropyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-[4-(methylthio)benzyl]acetamide

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 16.211195  H Acceptors
H Donor LogD (pH = 5.5) 2.0431886 
LogD (pH = 7.4) 2.0431886  Log P 2.0431886 
Molar Refractivity 101.9435 cm3 Polarizability 38.479286 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.89  LOG S -3.43 
Polar Surface Area 51.54 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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