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2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide

ChemBase ID: 320117
Molecular Formular: C26H30N2O4S
Molecular Mass: 466.5924
Monoisotopic Mass: 466.19262845
SMILES and InChIs

SMILES:
c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)NC(c1sccc1)C)CN(CC)CC
Canonical SMILES:
CCN(Cc1cc(ccc1OCC(=O)NC(c1cccs1)C)c1ccc2c(c1)OCO2)CC
InChI:
InChI=1S/C26H30N2O4S/c1-4-28(5-2)15-21-13-19(20-9-11-23-24(14-20)32-17-31-23)8-10-22(21)30-16-26(29)27-18(3)25-7-6-12-33-25/h6-14,18H,4-5,15-17H2,1-3H3,(H,27,29)
InChIKey:
NZAAMRSRCIJTPM-UHFFFAOYSA-N

Cite this record

CBID:320117 http://www.chembase.cn/molecule-320117.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
IUPAC Traditional name
2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[1-(thiophen-2-yl)ethyl]acetamide
Synonyms
2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-[1-(2-thienyl)ethyl]acetamide

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 13.287374  H Acceptors
H Donor LogD (pH = 5.5) 1.629038 
LogD (pH = 7.4) 3.3182833  Log P 4.6896925 
Molar Refractivity 130.189 cm3 Polarizability 51.955338 Å3
Polar Surface Area 60.03 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.01  LOG S -3.92 
Polar Surface Area 60.03 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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