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3-(2H-1,3-benzodioxol-5-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one

ChemBase ID: 320093
Molecular Formular: C28H29NO5
Molecular Mass: 459.53356
Monoisotopic Mass: 459.20457303
SMILES and InChIs

SMILES:
N1(C(=O)CCc2cc3c(OCO3)cc2)Cc2cc(C(c3ccccc3)OCC)ccc2OCC1
Canonical SMILES:
CCOC(c1ccccc1)c1ccc2c(c1)CN(CCO2)C(=O)CCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C28H29NO5/c1-2-31-28(21-6-4-3-5-7-21)22-10-12-24-23(17-22)18-29(14-15-32-24)27(30)13-9-20-8-11-25-26(16-20)34-19-33-25/h3-8,10-12,16-17,28H,2,9,13-15,18-19H2,1H3
InChIKey:
MLLLYWNGWHPLEI-UHFFFAOYSA-N

Cite this record

CBID:320093 http://www.chembase.cn/molecule-320093.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2H-1,3-benzodioxol-5-yl)-1-{7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}propan-1-one
IUPAC Traditional name
3-(2H-1,3-benzodioxol-5-yl)-1-{7-[ethoxy(phenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}propan-1-one
Synonyms
4-[3-(1,3-benzodioxol-5-yl)propanoyl]-7-[ethoxy(phenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

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)
H Acceptors H Donor
LogD (pH = 5.5) 4.7313075  LogD (pH = 7.4) 4.7313075 
Log P 4.7313075  Molar Refractivity 129.0544 cm3
Polarizability 50.383675 Å3 Polar Surface Area 57.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.89  LOG S -5.12 
Polar Surface Area 57.23 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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