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2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one

ChemBase ID: 370479
Molecular Formular: C25H28N2O4
Molecular Mass: 420.50082
Monoisotopic Mass: 420.20490739
SMILES and InChIs

SMILES:
c1(CC(=O)N2Cc3cc(C(c4ccccc4)OCC)ccc3OCC2)c(onc1C)C
Canonical SMILES:
CCOC(c1ccc2c(c1)CN(CCO2)C(=O)Cc1c(C)noc1C)c1ccccc1
InChI:
InChI=1S/C25H28N2O4/c1-4-29-25(19-8-6-5-7-9-19)20-10-11-23-21(14-20)16-27(12-13-30-23)24(28)15-22-17(2)26-31-18(22)3/h5-11,14,25H,4,12-13,15-16H2,1-3H3
InChIKey:
JVNZHBHOIGLFKX-UHFFFAOYSA-N

Cite this record

CBID:370479 http://www.chembase.cn/molecule-370479.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}ethan-1-one
IUPAC Traditional name
2-(dimethyl-1,2-oxazol-4-yl)-1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}ethanone
Synonyms
4-[(3,5-dimethyl-4-isoxazolyl)acetyl]-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18276005 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) 3.3589349  LogD (pH = 7.4) 3.3589816 
Log P 3.3589823  Molar Refractivity 119.8697 cm3
Polarizability 45.587578 Å3 Polar Surface Area 64.8 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.15  LOG S -5.03 
Polar Surface Area 64.8 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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