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1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
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ChemBase ID:
200192
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Molecular Formular:
C23H25NO6
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Molecular Mass:
411.4477
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Monoisotopic Mass:
411.16818753
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SMILES and InChIs
SMILES:
c12c(c(c(c(=O)o1)CC(=O)N1CCC(C(=O)O)CC1)C)cc1c(oc(c1C)C)c2C
Canonical SMILES:
OC(=O)C1CCN(CC1)C(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
InChI:
InChI=1S/C23H25NO6/c1-11-14(4)29-20-13(3)21-17(9-16(11)20)12(2)18(23(28)30-21)10-19(25)24-7-5-15(6-8-24)22(26)27/h9,15H,5-8,10H2,1-4H3,(H,26,27)
InChIKey:
ORNLFLKKVARRMQ-UHFFFAOYSA-N
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Cite this record
CBID:200192 http://www.chembase.cn/molecule-200192.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
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IUPAC Traditional name
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1-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetyl)piperidine-4-carboxylic acid
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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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3.833138
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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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LogD (pH = 5.5)
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1.0314777
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LogD (pH = 7.4)
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-0.5451734
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Log P
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2.7016792
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Molar Refractivity
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110.5248 cm3
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Polarizability
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42.952843 Å3
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Polar Surface Area
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97.05 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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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