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1-[cyclohexyl(methyl)amino]-3-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol

ChemBase ID: 450160
Molecular Formular: C22H34N4O3
Molecular Mass: 402.53036
Monoisotopic Mass: 402.26309097
SMILES and InChIs

SMILES:
c1(nonc1C)CN(Cc1c(OCC(CN(C2CCCCC2)C)O)cccc1)C
Canonical SMILES:
OC(CN(C1CCCCC1)C)COc1ccccc1CN(Cc1nonc1C)C
InChI:
InChI=1S/C22H34N4O3/c1-17-21(24-29-23-17)15-25(2)13-18-9-7-8-12-22(18)28-16-20(27)14-26(3)19-10-5-4-6-11-19/h7-9,12,19-20,27H,4-6,10-11,13-16H2,1-3H3
InChIKey:
LICQFMRGUYLJRX-UHFFFAOYSA-N

Cite this record

CBID:450160 http://www.chembase.cn/molecule-450160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[cyclohexyl(methyl)amino]-3-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
IUPAC Traditional name
1-[cyclohexyl(methyl)amino]-3-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]propan-2-ol
Synonyms
1-[cyclohexyl(methyl)amino]-3-[2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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 14.079589  H Acceptors
H Donor LogD (pH = 5.5) -1.5886457 
LogD (pH = 7.4) 0.11874352  Log P 2.470712 
Molar Refractivity 115.1122 cm3 Polarizability 44.35438 Å3
Polar Surface Area 74.86 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.21  LOG S -2.01 
Polar Surface Area 74.86 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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