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

ChemBase ID: 340618
Molecular Formular: C20H18ClFN2O2
Molecular Mass: 372.8205232
Monoisotopic Mass: 372.10408373
SMILES and InChIs

SMILES:
c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(F)cccc1
Canonical SMILES:
Clc1ccc2c(c1)CN(CCO2)Cc1nc(oc1C)c1ccccc1F
InChI:
InChI=1S/C20H18ClFN2O2/c1-13-18(23-20(26-13)16-4-2-3-5-17(16)22)12-24-8-9-25-19-7-6-15(21)10-14(19)11-24/h2-7,10H,8-9,11-12H2,1H3
InChIKey:
XBSZQJSMRLMVOW-UHFFFAOYSA-N

Cite this record

CBID:340618 http://www.chembase.cn/molecule-340618.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-chloro-4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
7-chloro-4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
7-chloro-4-{[2-(2-fluorophenyl)-5-methyl-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
ChemBridge 13902878 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) 3.8154302  LogD (pH = 7.4) 4.293113 
Log P 4.304361  Molar Refractivity 109.1672 cm3
Polarizability 38.30723 Å3 Polar Surface Area 38.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.74  LOG S -4.27 
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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