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1-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3-phenylpropan-1-ol
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ChemBase ID:
420294
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Molecular Formular:
C19H23NO2
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Molecular Mass:
297.39142
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Monoisotopic Mass:
297.17287898
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SMILES and InChIs
SMILES:
c12cc(ccc1OCCN(C2)C)C(CCc1ccccc1)O
Canonical SMILES:
CN1CCOc2c(C1)cc(cc2)C(CCc1ccccc1)O
InChI:
InChI=1S/C19H23NO2/c1-20-11-12-22-19-10-8-16(13-17(19)14-20)18(21)9-7-15-5-3-2-4-6-15/h2-6,8,10,13,18,21H,7,9,11-12,14H2,1H3
InChIKey:
UEUVLWHHIHXVHR-UHFFFAOYSA-N
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Cite this record
CBID:420294 http://www.chembase.cn/molecule-420294.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3-phenylpropan-1-ol
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IUPAC Traditional name
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1-(4-methyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-3-phenylpropan-1-ol
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Synonyms
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1-(4-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)-3-phenyl-1-propanol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.456021
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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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1.4168288
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LogD (pH = 7.4)
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3.022015
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Log P
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3.3355668
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Molar Refractivity
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89.5496 cm3
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Polarizability
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34.841522 Å3
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Polar Surface Area
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32.7 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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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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Log P
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2.98
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LOG S
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-3.3
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Polar Surface Area
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32.7 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent