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2-methyl-4-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenol
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ChemBase ID:
398887
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Molecular Formular:
C24H22N2O2
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Molecular Mass:
370.44368
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Monoisotopic Mass:
370.16812795
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SMILES and InChIs
SMILES:
c12c(noc1CCN(C2)Cc1cc(c(cc1)O)C)c1c2c(ccc1)cccc2
Canonical SMILES:
Cc1cc(ccc1O)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
InChI:
InChI=1S/C24H22N2O2/c1-16-13-17(9-10-22(16)27)14-26-12-11-23-21(15-26)24(25-28-23)20-8-4-6-18-5-2-3-7-19(18)20/h2-10,13,27H,11-12,14-15H2,1H3
InChIKey:
CGWBVVFAYPZZHV-UHFFFAOYSA-N
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Cite this record
CBID:398887 http://www.chembase.cn/molecule-398887.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-4-{[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenol
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IUPAC Traditional name
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2-methyl-4-{[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}phenol
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Synonyms
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2-methyl-4-{[3-(1-naphthyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]methyl}phenol
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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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9.857246
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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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2.4672594
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LogD (pH = 7.4)
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4.2332106
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Log P
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4.864114
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Molar Refractivity
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112.1893 cm3
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Polarizability
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44.921062 Å3
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Polar Surface Area
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49.5 Å2
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Rotatable Bonds
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3
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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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1
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Log P
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3.92
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LOG S
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-3.66
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Polar Surface Area
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49.5 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent