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[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(oxan-2-ylmethyl)amine

ChemBase ID: 510075
Molecular Formular: C17H25NO4
Molecular Mass: 307.3847
Monoisotopic Mass: 307.17835829
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)OCCO2)OC)CN(CC1OCCCC1)C
Canonical SMILES:
COc1cc2OCCOc2cc1CN(CC1CCCCO1)C
InChI:
InChI=1S/C17H25NO4/c1-18(12-14-5-3-4-6-20-14)11-13-9-16-17(10-15(13)19-2)22-8-7-21-16/h9-10,14H,3-8,11-12H2,1-2H3
InChIKey:
USHUCBRUONUSMR-UHFFFAOYSA-N

Cite this record

CBID:510075 http://www.chembase.cn/molecule-510075.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(oxan-2-ylmethyl)amine
IUPAC Traditional name
[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl](methyl)(oxan-2-ylmethyl)amine
Synonyms
1-(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
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)
H Acceptors H Donor
LogD (pH = 5.5) 0.059332054  LogD (pH = 7.4) 1.72908 
Log P 2.1332614  Molar Refractivity 84.877 cm3
Polarizability 33.37613 Å3 Polar Surface Area 40.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.11  LOG S -2.24 
Polar Surface Area 40.16 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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