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7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
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ChemBase ID:
256989
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Molecular Formular:
C12H15NO3
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Molecular Mass:
221.2524
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Monoisotopic Mass:
221.10519335
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SMILES and InChIs
SMILES:
c12c(cc(c(c1)OC)OC)CCNC(=O)C2
Canonical SMILES:
COc1cc2CC(=O)NCCc2cc1OC
InChI:
InChI=1S/C12H15NO3/c1-15-10-5-8-3-4-13-12(14)7-9(8)6-11(10)16-2/h5-6H,3-4,7H2,1-2H3,(H,13,14)
InChIKey:
RXKTVGMZJMDNLF-UHFFFAOYSA-N
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Cite this record
CBID:256989 http://www.chembase.cn/molecule-256989.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7,8-dimethoxy-2,3,4,5-tetrahydro-1H-3-benzazepin-2-one
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IUPAC Traditional name
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7,8-dimethoxy-1,3,4,5-tetrahydro-3-benzazepin-2-one
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Synonyms
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7,8-dimethoxy-1,3,4,5-tetrahydro-2H-3-benzazepin-2-one
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7,8-Dimethoxy-1,3,4,5-tetrahydrobenzo[d]azepin-2-one
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CAS Number
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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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14.004391
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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0.7522735
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LogD (pH = 7.4)
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0.75227344
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Log P
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0.75227356
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Molar Refractivity
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60.3205 cm3
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Polarizability
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23.216845 Å3
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Polar Surface Area
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47.56 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent