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1-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol

ChemBase ID: 320725
Molecular Formular: C26H27NO5
Molecular Mass: 433.49628
Monoisotopic Mass: 433.18892297
SMILES and InChIs

SMILES:
c12c(OCO2)cc(cc1OC)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
Canonical SMILES:
COc1cc(CN2CCOc3c(C2)cc(cc3)C(Cc2ccccc2)O)cc2c1OCO2
InChI:
InChI=1S/C26H27NO5/c1-29-24-12-19(13-25-26(24)32-17-31-25)15-27-9-10-30-23-8-7-20(14-21(23)16-27)22(28)11-18-5-3-2-4-6-18/h2-8,12-14,22,28H,9-11,15-17H2,1H3
InChIKey:
VWJXJADSMVBJGB-UHFFFAOYSA-N

Cite this record

CBID:320725 http://www.chembase.cn/molecule-320725.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethan-1-ol
IUPAC Traditional name
1-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}-2-phenylethanol
Synonyms
1-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-2-phenylethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 14.356652  H Acceptors
H Donor LogD (pH = 5.5) 2.9640903 
LogD (pH = 7.4) 4.0192866  Log P 4.081033 
Molar Refractivity 121.7913 cm3 Polarizability 47.54953 Å3
Polar Surface Area 60.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.12  LOG S -3.91 
Polar Surface Area 60.39 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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