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1-(2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

ChemBase ID: 340096
Molecular Formular: C25H34N2O3
Molecular Mass: 410.54906
Monoisotopic Mass: 410.25694296
SMILES and InChIs

SMILES:
N1(Cc2c(CC1)cccc2)CC(COc1c(CN(C2CCOCC2)C)cccc1)O
Canonical SMILES:
OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(C1CCOCC1)C
InChI:
InChI=1S/C25H34N2O3/c1-26(23-11-14-29-15-12-23)16-22-8-4-5-9-25(22)30-19-24(28)18-27-13-10-20-6-2-3-7-21(20)17-27/h2-9,23-24,28H,10-19H2,1H3
InChIKey:
UGAUZIGLCJZDJZ-UHFFFAOYSA-N

Cite this record

CBID:340096 http://www.chembase.cn/molecule-340096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
IUPAC Traditional name
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-{[methyl(oxan-4-yl)amino]methyl}phenoxy)propan-2-ol
Synonyms
1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(2-{[methyl(tetrahydro-2H-pyran-4-yl)amino]methyl}phenoxy)-2-propanol

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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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.0784  H Acceptors
H Donor LogD (pH = 5.5) -2.844745 
LogD (pH = 7.4) 0.5782298  Log P 2.8708286 
Molar Refractivity 121.4432 cm3 Polarizability 47.37296 Å3
Polar Surface Area 45.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.66  LOG S -2.3 
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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INTERNET

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