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4-{[(2R,5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]oxolan-2-yl]methyl}-1,4-oxazepane
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ChemBase ID:
341700
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Molecular Formular:
C18H26FNO3
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Molecular Mass:
323.4023432
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Monoisotopic Mass:
323.18967192
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SMILES and InChIs
SMILES:
O1[C@@H](CN2CCCOCC2)CC[C@H]1Cc1cc(c(cc1)OC)F
Canonical SMILES:
COc1ccc(cc1F)C[C@@H]1CC[C@@H](O1)CN1CCOCCC1
InChI:
InChI=1S/C18H26FNO3/c1-21-18-6-3-14(12-17(18)19)11-15-4-5-16(23-15)13-20-7-2-9-22-10-8-20/h3,6,12,15-16H,2,4-5,7-11,13H2,1H3/t15-,16+/m0/s1
InChIKey:
QKHHGBLLBUULKR-JKSUJKDBSA-N
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Cite this record
CBID:341700 http://www.chembase.cn/molecule-341700.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[(2R,5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]oxolan-2-yl]methyl}-1,4-oxazepane
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IUPAC Traditional name
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4-{[(2R,5S)-5-[(3-fluoro-4-methoxyphenyl)methyl]oxolan-2-yl]methyl}-1,4-oxazepane
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Synonyms
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4-{[(2R*,5S*)-5-(3-fluoro-4-methoxybenzyl)tetrahydrofuran-2-yl]methyl}-1,4-oxazepane
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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-0.3381014
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LogD (pH = 7.4)
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1.4187379
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Log P
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2.5081499
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Molar Refractivity
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87.9001 cm3
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Polarizability
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34.14904 Å3
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Polar Surface Area
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30.93 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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H Acceptors
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4
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H Donor
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0
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Log P
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2.91
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LOG S
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-3.04
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Polar Surface Area
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30.93 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent