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2-[9-methoxy-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetic acid
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ChemBase ID:
35268
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Molecular Formular:
C19H21NO5
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Molecular Mass:
343.37374
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Monoisotopic Mass:
343.14197278
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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
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Cite this record
CBID:35268 http://www.chembase.cn/molecule-35268.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[9-methoxy-2-(3-methoxyphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]acetic acid
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IUPAC Traditional name
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[9-methoxy-2-(3-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetic acid
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Synonyms
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[9-Methoxy-2-(3-methoxyphenyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]acetic acid
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.0415263
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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-0.19252512
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LogD (pH = 7.4)
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-0.24682449
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Log P
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-0.19203472
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Molar Refractivity
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92.3887 cm3
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Polarizability
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36.154537 Å3
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Polar Surface Area
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68.23 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent