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4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
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ChemBase ID:
200117
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Molecular Formular:
C24H26N2O6
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Molecular Mass:
438.47304
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Monoisotopic Mass:
438.17908656
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SMILES and InChIs
SMILES:
c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC(=O)CNC(=O)OC(C)(C)C)c1ncccc1
Canonical SMILES:
CCCc1cc2c(cc1OC(=O)CNC(=O)OC(C)(C)C)occ(c2=O)c1ccccn1
InChI:
InChI=1S/C24H26N2O6/c1-5-8-15-11-16-20(30-14-17(22(16)28)18-9-6-7-10-25-18)12-19(15)31-21(27)13-26-23(29)32-24(2,3)4/h6-7,9-12,14H,5,8,13H2,1-4H3,(H,26,29)
InChIKey:
SUBJZQPFPFTROB-UHFFFAOYSA-N
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Cite this record
CBID:200117 http://www.chembase.cn/molecule-200117.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-oxo-6-propyl-3-(pyridin-2-yl)-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}acetate
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IUPAC Traditional name
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4-oxo-6-propyl-3-(pyridin-2-yl)chromen-7-yl 2-[(tert-butoxycarbonyl)amino]acetate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.886351
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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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4.0824785
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LogD (pH = 7.4)
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4.083519
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Log P
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4.0835333
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Molar Refractivity
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116.8196 cm3
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Polarizability
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45.38928 Å3
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Polar Surface Area
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103.82 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent