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3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(pyridin-4-yl)propan-2-yl]propanamide

ChemBase ID: 370688
Molecular Formular: C19H22N2O3S
Molecular Mass: 358.45458
Monoisotopic Mass: 358.13511357
SMILES and InChIs

SMILES:
c12cc(SCCC(=O)NC(Cc3ccncc3)C)ccc1OCCO2
Canonical SMILES:
CC(Cc1ccncc1)NC(=O)CCSc1ccc2c(c1)OCCO2
InChI:
InChI=1S/C19H22N2O3S/c1-14(12-15-4-7-20-8-5-15)21-19(22)6-11-25-16-2-3-17-18(13-16)24-10-9-23-17/h2-5,7-8,13-14H,6,9-12H2,1H3,(H,21,22)
InChIKey:
CQTGLPWJNBRRHS-UHFFFAOYSA-N

Cite this record

CBID:370688 http://www.chembase.cn/molecule-370688.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(pyridin-4-yl)propan-2-yl]propanamide
IUPAC Traditional name
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[1-(pyridin-4-yl)propan-2-yl]propanamide
Synonyms
3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-(1-methyl-2-pyridin-4-ylethyl)propanamide

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 14.969068  H Acceptors
H Donor LogD (pH = 5.5) 2.2383785 
LogD (pH = 7.4) 2.3528492  Log P 2.354584 
Molar Refractivity 98.9559 cm3 Polarizability 38.63159 Å3
Polar Surface Area 60.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -2.63 
Polar Surface Area 60.45 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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