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4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

ChemBase ID: 323302
Molecular Formular: C18H18N2O2S
Molecular Mass: 326.41272
Monoisotopic Mass: 326.10889883
SMILES and InChIs

SMILES:
n1c(oc(c1CN1Cc2c(OCC1)cccc2)C)c1sccc1
Canonical SMILES:
Cc1oc(nc1CN1CCOc2c(C1)cccc2)c1cccs1
InChI:
InChI=1S/C18H18N2O2S/c1-13-15(19-18(22-13)17-7-4-10-23-17)12-20-8-9-21-16-6-3-2-5-14(16)11-20/h2-7,10H,8-9,11-12H2,1H3
InChIKey:
LYDMJEJSIZVDKN-UHFFFAOYSA-N

Cite this record

CBID:323302 http://www.chembase.cn/molecule-323302.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
4-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
4-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.4173663  LogD (pH = 7.4) 3.296657 
Log P 3.3347623  Molar Refractivity 101.0359 cm3
Polarizability 35.44918 Å3 Polar Surface Area 38.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.85  LOG S -3.33 
Polar Surface Area 38.5 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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