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(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine

ChemBase ID: 340352
Molecular Formular: C18H23NO3S
Molecular Mass: 333.44512
Monoisotopic Mass: 333.1398646
SMILES and InChIs

SMILES:
c12c(OCCCO2)ccc(c1)CN(Cc1sccc1)CCOC
Canonical SMILES:
COCCN(Cc1cccs1)Cc1ccc2c(c1)OCCCO2
InChI:
InChI=1S/C18H23NO3S/c1-20-10-7-19(14-16-4-2-11-23-16)13-15-5-6-17-18(12-15)22-9-3-8-21-17/h2,4-6,11-12H,3,7-10,13-14H2,1H3
InChIKey:
GTNVLKPICSYUPG-UHFFFAOYSA-N

Cite this record

CBID:340352 http://www.chembase.cn/molecule-340352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
IUPAC Traditional name
(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(2-methoxyethyl)(thiophen-2-ylmethyl)amine
Synonyms
(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)(2-methoxyethyl)(2-thienylmethyl)amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13860933 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.5790861  LogD (pH = 7.4) 2.3465726 
Log P 3.0781138  Molar Refractivity 92.9695 cm3
Polarizability 36.1445 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.53  LOG S -3.64 
Polar Surface Area 30.93 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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