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4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
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ChemBase ID:
370814
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Molecular Formular:
C22H24N2O4
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Molecular Mass:
380.43696
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Monoisotopic Mass:
380.17360726
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SMILES and InChIs
SMILES:
c1(nc(c(o1)C)CN1Cc2c(OCC1)cccc2)c1c(cc(cc1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1c1nc(c(o1)C)CN1CCOc2c(C1)cccc2
InChI:
InChI=1S/C22H24N2O4/c1-15-19(14-24-10-11-27-20-7-5-4-6-16(20)13-24)23-22(28-15)18-9-8-17(25-2)12-21(18)26-3/h4-9,12H,10-11,13-14H2,1-3H3
InChIKey:
ICEJLKSXVHMRGP-UHFFFAOYSA-N
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Cite this record
CBID:370814 http://www.chembase.cn/molecule-370814.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
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IUPAC Traditional name
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4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
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Synonyms
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4-{[2-(2,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
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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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5
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H Donor
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0
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LogD (pH = 5.5)
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2.0994859
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LogD (pH = 7.4)
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3.1767058
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Log P
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3.242272
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Molar Refractivity
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117.0724 cm3
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Polarizability
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41.81268 Å3
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Polar Surface Area
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56.96 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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6
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H Donor
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0
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Log P
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3.25
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LOG S
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-3.03
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Polar Surface Area
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56.96 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