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1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

ChemBase ID: 323399
Molecular Formular: C22H36N2O3
Molecular Mass: 376.53284
Monoisotopic Mass: 376.27259302
SMILES and InChIs

SMILES:
N1(CC(COc2c(cc(CN(CC(=C)C)C)cc2)OC)O)CCCCCC1
Canonical SMILES:
COc1cc(ccc1OCC(CN1CCCCCC1)O)CN(CC(=C)C)C
InChI:
InChI=1S/C22H36N2O3/c1-18(2)14-23(3)15-19-9-10-21(22(13-19)26-4)27-17-20(25)16-24-11-7-5-6-8-12-24/h9-10,13,20,25H,1,5-8,11-12,14-17H2,2-4H3
InChIKey:
PDGYZKYRJXXRLB-UHFFFAOYSA-N

Cite this record

CBID:323399 http://www.chembase.cn/molecule-323399.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
IUPAC Traditional name
1-(azepan-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
Synonyms
1-(1-azepanyl)-3-(2-methoxy-4-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11429990 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.079025  H Acceptors
H Donor LogD (pH = 5.5) -2.901046 
LogD (pH = 7.4) 0.3482209  Log P 3.2571554 
Molar Refractivity 111.6964 cm3 Polarizability 43.853996 Å3
Polar Surface Area 45.17 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.84  LOG S -2.35 
Polar Surface Area 45.17 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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