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6-chloro-3-{[7-(1-hydroxy-2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4H-chromen-4-one
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ChemBase ID:
321599
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Molecular Formular:
C27H24ClNO4
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Molecular Mass:
461.93676
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Monoisotopic Mass:
461.13938593
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SMILES and InChIs
SMILES:
c1(c(=O)c2c(oc1)ccc(c2)Cl)CN1Cc2cc(C(Cc3ccccc3)O)ccc2OCC1
Canonical SMILES:
Clc1ccc2c(c1)c(=O)c(co2)CN1CCOc2c(C1)cc(cc2)C(Cc1ccccc1)O
InChI:
InChI=1S/C27H24ClNO4/c28-22-7-9-26-23(14-22)27(31)21(17-33-26)16-29-10-11-32-25-8-6-19(13-20(25)15-29)24(30)12-18-4-2-1-3-5-18/h1-9,13-14,17,24,30H,10-12,15-16H2
InChIKey:
WUPAXUSTAZTEAG-UHFFFAOYSA-N
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Cite this record
CBID:321599 http://www.chembase.cn/molecule-321599.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-chloro-3-{[7-(1-hydroxy-2-phenylethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]methyl}-4H-chromen-4-one
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IUPAC Traditional name
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6-chloro-3-{[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl}chromen-4-one
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Synonyms
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6-chloro-3-{[7-(1-hydroxy-2-phenylethyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]methyl}-4H-chromen-4-one
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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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14.356652
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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4.3032637
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LogD (pH = 7.4)
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4.7864156
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Log P
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4.7978797
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Molar Refractivity
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128.912 cm3
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Polarizability
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49.71131 Å3
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Polar Surface Area
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59.0 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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5
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H Donor
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1
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Log P
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4.52
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LOG S
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-5.25
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Polar Surface Area
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62.91 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