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4-{6-[3-(1-methoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine

ChemBase ID: 865248
Molecular Formular: C17H21N3OS
Molecular Mass: 315.43314
Monoisotopic Mass: 315.14053331
SMILES and InChIs

SMILES:
n1nc(c2cc(C(OC)C)ccc2)ccc1N1CCSCC1
Canonical SMILES:
COC(c1cccc(c1)c1ccc(nn1)N1CCSCC1)C
InChI:
InChI=1S/C17H21N3OS/c1-13(21-2)14-4-3-5-15(12-14)16-6-7-17(19-18-16)20-8-10-22-11-9-20/h3-7,12-13H,8-11H2,1-2H3
InChIKey:
JEMALUNJVIFEAH-UHFFFAOYSA-N

Cite this record

CBID:865248 http://www.chembase.cn/molecule-865248.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{6-[3-(1-methoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine
IUPAC Traditional name
4-{6-[3-(1-methoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine
Synonyms
4-{6-[3-(1-methoxyethyl)phenyl]pyridazin-3-yl}thiomorpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.1594799  LogD (pH = 7.4) 3.1648226 
Log P 3.164891  Molar Refractivity 94.6167 cm3
Polarizability 36.561203 Å3 Polar Surface Area 38.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.97  LOG S -3.18 
Polar Surface Area 38.25 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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