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

ChemBase ID: 340169
Molecular Formular: C20H27ClN2O3S
Molecular Mass: 410.95798
Monoisotopic Mass: 410.14309141
SMILES and InChIs

SMILES:
s1c(ccc1CNCc1cc(OCC(CN2CCCC2)O)c(cc1)OC)Cl
Canonical SMILES:
COc1ccc(cc1OCC(CN1CCCC1)O)CNCc1ccc(s1)Cl
InChI:
InChI=1S/C20H27ClN2O3S/c1-25-18-6-4-15(11-22-12-17-5-7-20(21)27-17)10-19(18)26-14-16(24)13-23-8-2-3-9-23/h4-7,10,16,22,24H,2-3,8-9,11-14H2,1H3
InChIKey:
SEVBAMMHJRMSPD-UHFFFAOYSA-N

Cite this record

CBID:340169 http://www.chembase.cn/molecule-340169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
IUPAC Traditional name
1-[5-({[(5-chlorothiophen-2-yl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(pyrrolidin-1-yl)propan-2-ol
Synonyms
1-[5-({[(5-chloro-2-thienyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(1-pyrrolidinyl)-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
LogD (pH = 7.4) 1.1303036  Log P 3.4177544 
Molar Refractivity 109.2222 cm3 Polarizability 43.21904 Å3
Polar Surface Area 53.96 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true  Acid pKa 14.078949 
H Acceptors H Donor
LogD (pH = 5.5) -2.2627103 
Log P 2.65  LOG S -3.4 
Polar Surface Area 53.96 Å2 Rotatable Bonds
H Acceptors H Donor

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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