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9-methoxy-7-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

ChemBase ID: 863240
Molecular Formular: C25H27NO4
Molecular Mass: 405.48618
Monoisotopic Mass: 405.19400835
SMILES and InChIs

SMILES:
c12c(c(cc(c1)c1ccc(cc1)OC)OC)OCCN(C2)Cc1cc(OC)ccc1
Canonical SMILES:
COc1ccc(cc1)c1cc2CN(CCOc2c(c1)OC)Cc1cccc(c1)OC
InChI:
InChI=1S/C25H27NO4/c1-27-22-9-7-19(8-10-22)20-14-21-17-26(11-12-30-25(21)24(15-20)29-3)16-18-5-4-6-23(13-18)28-2/h4-10,13-15H,11-12,16-17H2,1-3H3
InChIKey:
DWDFTGCVLRMHJY-UHFFFAOYSA-N

Cite this record

CBID:863240 http://www.chembase.cn/molecule-863240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-methoxy-7-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
IUPAC Traditional name
9-methoxy-7-(4-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
Synonyms
9-methoxy-4-(3-methoxybenzyl)-7-(4-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 2.7145474  LogD (pH = 7.4) 4.2432427 
Log P 4.484131  Molar Refractivity 118.2333 cm3
Polarizability 47.284496 Å3 Polar Surface Area 40.16 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.18  LOG S -3.78 
Polar Surface Area 40.16 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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