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1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one

ChemBase ID: 470276
Molecular Formular: C20H22ClNO4
Molecular Mass: 375.84598
Monoisotopic Mass: 375.12373587
SMILES and InChIs

SMILES:
N1(C(=O)C(C(C)C)O)Cc2c(c(cc(c2)c2cc(Cl)ccc2)O)OCC1
Canonical SMILES:
CC(C(C(=O)N1CCOc2c(C1)cc(cc2O)c1cccc(c1)Cl)O)C
InChI:
InChI=1S/C20H22ClNO4/c1-12(2)18(24)20(25)22-6-7-26-19-15(11-22)8-14(10-17(19)23)13-4-3-5-16(21)9-13/h3-5,8-10,12,18,23-24H,6-7,11H2,1-2H3
InChIKey:
ZUCPSRRLUAQWPN-UHFFFAOYSA-N

Cite this record

CBID:470276 http://www.chembase.cn/molecule-470276.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[7-(3-chlorophenyl)-9-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one
IUPAC Traditional name
1-[7-(3-chlorophenyl)-9-hydroxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-hydroxy-3-methylbutan-1-one
Synonyms
7-(3-chlorophenyl)-4-(2-hydroxy-3-methylbutanoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33928349 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)
Acid pKa 9.640414  H Acceptors
H Donor LogD (pH = 5.5) 3.3990257 
LogD (pH = 7.4) 3.3965845  Log P 3.399057 
Molar Refractivity 100.4797 cm3 Polarizability 40.24163 Å3
Polar Surface Area 70.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.97  LOG S -4.48 
Polar Surface Area 70.0 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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