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1-(azocan-1-yl)-2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]ethan-1-one

ChemBase ID: 320617
Molecular Formular: C28H34N2O3S
Molecular Mass: 478.64616
Monoisotopic Mass: 478.22901396
SMILES and InChIs

SMILES:
c1(csc2c1cccc2)c1cc(CN2CCOCC2)c(OCC(=O)N2CCCCCCC2)cc1
Canonical SMILES:
O=C(N1CCCCCCC1)COc1ccc(cc1CN1CCOCC1)c1csc2c1cccc2
InChI:
InChI=1S/C28H34N2O3S/c31-28(30-12-6-2-1-3-7-13-30)20-33-26-11-10-22(18-23(26)19-29-14-16-32-17-15-29)25-21-34-27-9-5-4-8-24(25)27/h4-5,8-11,18,21H,1-3,6-7,12-17,19-20H2
InChIKey:
UBCNWCRCMPGNBM-UHFFFAOYSA-N

Cite this record

CBID:320617 http://www.chembase.cn/molecule-320617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(azocan-1-yl)-2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]ethan-1-one
IUPAC Traditional name
1-(azocan-1-yl)-2-[4-(1-benzothiophen-3-yl)-2-(morpholin-4-ylmethyl)phenoxy]ethanone
Synonyms
1-{[4-(1-benzothien-3-yl)-2-(4-morpholinylmethyl)phenoxy]acetyl}azocane

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 16.586203  H Acceptors
H Donor LogD (pH = 5.5) 3.870587 
LogD (pH = 7.4) 4.8670163  Log P 4.919617 
Molar Refractivity 137.6589 cm3 Polarizability 55.897625 Å3
Polar Surface Area 42.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.97  LOG S -4.2 
Polar Surface Area 42.01 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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