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

ChemBase ID: 370617
Molecular Formular: C23H34N2O3
Molecular Mass: 386.52766
Monoisotopic Mass: 386.25694296
SMILES and InChIs

SMILES:
c1(OCC(CN(C(C)C)C)O)c(ccc(c1)CNCc1c(C)cccc1)OC
Canonical SMILES:
COc1ccc(cc1OCC(CN(C(C)C)C)O)CNCc1ccccc1C
InChI:
InChI=1S/C23H34N2O3/c1-17(2)25(4)15-21(26)16-28-23-12-19(10-11-22(23)27-5)13-24-14-20-9-7-6-8-18(20)3/h6-12,17,21,24,26H,13-16H2,1-5H3
InChIKey:
NCBSEBNKWQPEOA-UHFFFAOYSA-N

Cite this record

CBID:370617 http://www.chembase.cn/molecule-370617.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.079109  H Acceptors
H Donor LogD (pH = 5.5) -2.728131 
LogD (pH = 7.4) 0.20496331  Log P 3.6158392 
Molar Refractivity 115.0352 cm3 Polarizability 45.138615 Å3
Polar Surface Area 53.96 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.89  LOG S -2.98 
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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