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1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol

ChemBase ID: 322538
Molecular Formular: C21H33N3O3S
Molecular Mass: 407.57002
Monoisotopic Mass: 407.22426293
SMILES and InChIs

SMILES:
n1c(csc1C)CN(Cc1cc(OCC(CN(CC)CC)O)c(cc1)OC)C
Canonical SMILES:
CCN(CC(COc1cc(ccc1OC)CN(Cc1csc(n1)C)C)O)CC
InChI:
InChI=1S/C21H33N3O3S/c1-6-24(7-2)13-19(25)14-27-21-10-17(8-9-20(21)26-5)11-23(4)12-18-15-28-16(3)22-18/h8-10,15,19,25H,6-7,11-14H2,1-5H3
InChIKey:
HQBAADVNHOXDKC-UHFFFAOYSA-N

Cite this record

CBID:322538 http://www.chembase.cn/molecule-322538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
IUPAC Traditional name
1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]propan-2-ol
Synonyms
1-(diethylamino)-3-[2-methoxy-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)phenoxy]-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11306380 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.079081  H Acceptors
H Donor LogD (pH = 5.5) -2.1242857 
LogD (pH = 7.4) 0.37672082  Log P 2.2890282 
Molar Refractivity 114.7454 cm3 Polarizability 44.73475 Å3
Polar Surface Area 58.06 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.58  LOG S -2.1 
Polar Surface Area 58.06 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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