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164280729 molecular structure
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6-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one

ChemBase ID: 224819
Molecular Formular: C22H22N2O5
Molecular Mass: 394.42048
Monoisotopic Mass: 394.15287181
SMILES and InChIs

SMILES:
C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc2NC(=O)COc2cc1
Canonical SMILES:
COc1cc2CCN(C(=Cc2cc1OC)C(=O)c1ccc2c(c1)NC(=O)CO2)C
InChI:
InChI=1S/C22H22N2O5/c1-24-7-6-13-10-19(27-2)20(28-3)11-15(13)9-17(24)22(26)14-4-5-18-16(8-14)23-21(25)12-29-18/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,25)
InChIKey:
LNAJTLBCJVOXGY-UHFFFAOYSA-N

Cite this record

CBID:224819 http://www.chembase.cn/molecule-224819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
IUPAC Traditional name
6-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)-2,4-dihydro-1,4-benzoxazin-3-one
PubChem SID
164280729
PubChem CID
52905345

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 52905345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.478287  H Acceptors
H Donor LogD (pH = 5.5) 2.0483236 
LogD (pH = 7.4) 2.0558968  Log P 2.056029 
Molar Refractivity 111.5743 cm3 Polarizability 41.06291 Å3
Polar Surface Area 77.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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