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N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(thiophen-3-yl)pyridine-3-carboxamide

ChemBase ID: 340268
Molecular Formular: C20H18N2O3S
Molecular Mass: 366.43352
Monoisotopic Mass: 366.10381345
SMILES and InChIs

SMILES:
c1(c2ncc(C(=O)NCCC3Oc4c(OC3)cccc4)cc2)cscc1
Canonical SMILES:
O=C(c1ccc(nc1)c1ccsc1)NCCC1COc2c(O1)cccc2
InChI:
InChI=1S/C20H18N2O3S/c23-20(14-5-6-17(22-11-14)15-8-10-26-13-15)21-9-7-16-12-24-18-3-1-2-4-19(18)25-16/h1-6,8,10-11,13,16H,7,9,12H2,(H,21,23)
InChIKey:
OHUBXYLLJYDZBC-UHFFFAOYSA-N

Cite this record

CBID:340268 http://www.chembase.cn/molecule-340268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(thiophen-3-yl)pyridine-3-carboxamide
IUPAC Traditional name
N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(thiophen-3-yl)pyridine-3-carboxamide
Synonyms
N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(3-thienyl)nicotinamide

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 13.9166975  H Acceptors
H Donor LogD (pH = 5.5) 3.0772748 
LogD (pH = 7.4) 3.0779786  Log P 3.0779877 
Molar Refractivity 99.3282 cm3 Polarizability 39.45503 Å3
Polar Surface Area 60.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.39  LOG S -4.77 
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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