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4,5-dimethoxy-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene hydrobromide
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ChemBase ID:
200760
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Molecular Formular:
C16H15BrN2O3
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Molecular Mass:
363.2059
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Monoisotopic Mass:
362.02660435
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SMILES and InChIs
SMILES:
c12c(n3c(n1)cccc3)COc1c2cc(c(c1)OC)OC.Br
Canonical SMILES:
COc1cc2OCc3c(c2cc1OC)nc1n3cccc1.Br
InChI:
InChI=1S/C16H14N2O3.BrH/c1-19-13-7-10-12(8-14(13)20-2)21-9-11-16(10)17-15-5-3-4-6-18(11)15;/h3-8H,9H2,1-2H3;1H
InChIKey:
NKWUQKNYAAAZSQ-UHFFFAOYSA-N
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Cite this record
CBID:200760 http://www.chembase.cn/molecule-200760.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4,5-dimethoxy-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene hydrobromide
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IUPAC Traditional name
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4,5-dimethoxy-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene hydrobromide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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1.8615193
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LogD (pH = 7.4)
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1.9889281
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Log P
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1.9908397
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Molar Refractivity
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78.5223 cm3
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Polarizability
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31.05719 Å3
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Polar Surface Area
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44.99 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Salt Data
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HBr
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Show
data source
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Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent