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1-[3-methoxy-4-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
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ChemBase ID:
370674
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Molecular Formular:
C24H28N2O5
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Molecular Mass:
424.48952
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Monoisotopic Mass:
424.19982201
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SMILES and InChIs
SMILES:
c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1c(cc(C(=O)C)cc1)OC
Canonical SMILES:
COc1cc(ccc1OCc1onc(c1)C(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)C(=O)C
InChI:
InChI=1S/C24H28N2O5/c1-14(27)18-3-4-22(23(10-18)29-2)30-13-20-11-21(25-31-20)24(28)26-12-17-6-15-5-16(7-17)9-19(26)8-15/h3-4,10-11,15-17,19H,5-9,12-13H2,1-2H3/t15-,16+,17+,19-
InChIKey:
VHCJFSQJKWJAJR-DQMAVYJBSA-N
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Cite this record
CBID:370674 http://www.chembase.cn/molecule-370674.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[3-methoxy-4-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
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IUPAC Traditional name
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1-[3-methoxy-4-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
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Synonyms
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1-[4-({3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]isoxazol-5-yl}methoxy)-3-methoxyphenyl]ethanone
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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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16.135126
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.709436
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LogD (pH = 7.4)
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2.709436
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Log P
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2.709436
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Molar Refractivity
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114.8683 cm3
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Polarizability
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43.789543 Å3
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Polar Surface Area
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81.87 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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0
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Log P
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1.96
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LOG S
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-3.97
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Polar Surface Area
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81.87 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent