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MFCD12027268 molecular structure
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2-[9-methoxy-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetic acid

ChemBase ID: 35268
Molecular Formular: C19H21NO5
Molecular Mass: 343.37374
Monoisotopic Mass: 343.14197278
SMILES and InChIs

SMILES:
O1c2c(CN(CC1c1cc(OC)ccc1)CC(=O)O)cccc2OC
Canonical SMILES:
COc1cccc(c1)C1CN(CC(=O)O)Cc2c(O1)c(OC)ccc2
InChI:
InChI=1S/C19H21NO5/c1-23-15-7-3-5-13(9-15)17-11-20(12-18(21)22)10-14-6-4-8-16(24-2)19(14)25-17/h3-9,17H,10-12H2,1-2H3,(H,21,22)
InChIKey:
ITFUWNGLFHZZSX-UHFFFAOYSA-N

Cite this record

CBID:35268 http://www.chembase.cn/molecule-35268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[9-methoxy-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetic acid
IUPAC Traditional name
[9-methoxy-2-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetic acid
Synonyms
[9-Methoxy-2-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetic acid
MDL Number
MFCD12027268
PubChem SID
160998575
PubChem CID
25219644

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038041 external link Add to cart Please log in.
Data Source Data ID
PubChem 25219644 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.0415263  H Acceptors
H Donor LogD (pH = 5.5) -0.19252512 
LogD (pH = 7.4) -0.24682449  Log P -0.19203472 
Molar Refractivity 92.3887 cm3 Polarizability 36.154537 Å3
Polar Surface Area 68.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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