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1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol

ChemBase ID: 370246
Molecular Formular: C28H36N2O3
Molecular Mass: 448.59704
Monoisotopic Mass: 448.27259302
SMILES and InChIs

SMILES:
c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CNCCc1c(C)cccc1)OC
Canonical SMILES:
COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CNCCc1ccccc1C
InChI:
InChI=1S/C28H36N2O3/c1-22-9-7-8-12-25(22)15-16-29-18-24-13-14-27(32-3)28(17-24)33-21-26(31)20-30(2)19-23-10-5-4-6-11-23/h4-14,17,26,29,31H,15-16,18-21H2,1-3H3
InChIKey:
WHFWJZFFTXQTQN-UHFFFAOYSA-N

Cite this record

CBID:370246 http://www.chembase.cn/molecule-370246.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
IUPAC Traditional name
1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(2-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
Synonyms
1-[benzyl(methyl)amino]-3-[2-methoxy-5-({[2-(2-methylphenyl)ethyl]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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.078867  H Acceptors
H Donor LogD (pH = 5.5) -1.2545506 
LogD (pH = 7.4) 1.468985  Log P 4.8555903 
Molar Refractivity 135.2354 cm3 Polarizability 52.836567 Å3
Polar Surface Area 53.96 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.84  LOG S -4.17 
Polar Surface Area 53.96 Å2 Rotatable Bonds 12 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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