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4-[(2-chlorophenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

ChemBase ID: 320141
Molecular Formular: C21H19ClN2O2
Molecular Mass: 366.84076
Monoisotopic Mass: 366.11350554
SMILES and InChIs

SMILES:
c12c(c(cc(c1)c1ncccc1)O)OCCN(C2)Cc1c(Cl)cccc1
Canonical SMILES:
Oc1cc(cc2c1OCCN(C2)Cc1ccccc1Cl)c1ccccn1
InChI:
InChI=1S/C21H19ClN2O2/c22-18-6-2-1-5-15(18)13-24-9-10-26-21-17(14-24)11-16(12-20(21)25)19-7-3-4-8-23-19/h1-8,11-12,25H,9-10,13-14H2
InChIKey:
MIHBECZCGZKQTN-UHFFFAOYSA-N

Cite this record

CBID:320141 http://www.chembase.cn/molecule-320141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-chlorophenyl)methyl]-7-(pyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
IUPAC Traditional name
4-[(2-chlorophenyl)methyl]-7-(pyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
Synonyms
4-(2-chlorobenzyl)-7-(2-pyridinyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

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)
Acid pKa 9.45516  H Acceptors
H Donor LogD (pH = 5.5) 3.4558485 
LogD (pH = 7.4) 4.38069  Log P 4.425802 
Molar Refractivity 103.1005 cm3 Polarizability 41.288033 Å3
Polar Surface Area 45.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.34  LOG S -4.18 
Polar Surface Area 45.59 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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