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1-[5-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol

ChemBase ID: 320471
Molecular Formular: C22H31FN2O3
Molecular Mass: 390.4915432
Monoisotopic Mass: 390.23187108
SMILES and InChIs

SMILES:
c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCc1c(F)cccc1)OC
Canonical SMILES:
COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1ccccc1F
InChI:
InChI=1S/C22H31FN2O3/c1-16(2)25(3)14-19(26)15-28-22-11-17(9-10-21(22)27-4)12-24-13-18-7-5-6-8-20(18)23/h5-11,16,19,24,26H,12-15H2,1-4H3
InChIKey:
OOQBYZVYXQRNIH-UHFFFAOYSA-N

Cite this record

CBID:320471 http://www.chembase.cn/molecule-320471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
IUPAC Traditional name
1-[5-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-[isopropyl(methyl)amino]propan-2-ol
Synonyms
1-(5-{[(2-fluorobenzyl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.079106  H Acceptors
H Donor LogD (pH = 5.5) -2.6362562 
LogD (pH = 7.4) 0.54683816  Log P 3.2451198 
Molar Refractivity 110.2104 cm3 Polarizability 43.00678 Å3
Polar Surface Area 53.96 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.58  LOG S -2.9 
Polar Surface Area 53.96 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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