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1-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

ChemBase ID: 510145
Molecular Formular: C21H32N4O3S
Molecular Mass: 420.56878
Monoisotopic Mass: 420.2195119
SMILES and InChIs

SMILES:
n1cn(cc1)CCCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
Canonical SMILES:
COc1cc(CNCCCn2ccnc2)ccc1OCC(CN1CCSCC1)O
InChI:
InChI=1S/C21H32N4O3S/c1-27-21-13-18(14-22-5-2-7-25-8-6-23-17-25)3-4-20(21)28-16-19(26)15-24-9-11-29-12-10-24/h3-4,6,8,13,17,19,22,26H,2,5,7,9-12,14-16H2,1H3
InChIKey:
FYEGWLCIVIPVAK-UHFFFAOYSA-N

Cite this record

CBID:510145 http://www.chembase.cn/molecule-510145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
IUPAC Traditional name
1-[4-({[3-(imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
Synonyms
1-[4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-3-(4-thiomorpholinyl)-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40479839 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.078812  H Acceptors
H Donor LogD (pH = 5.5) -4.9866104 
LogD (pH = 7.4) -1.7469634  Log P 0.9326071 
Molar Refractivity 118.38 cm3 Polarizability 46.11267 Å3
Polar Surface Area 71.78 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.41  LOG S -2.65 
Polar Surface Area 71.78 Å2 Rotatable Bonds 11 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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