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N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
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ChemBase ID:
195696
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Molecular Formular:
C21H23NO6S
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Molecular Mass:
417.47542
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Monoisotopic Mass:
417.12460846
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SMILES and InChIs
SMILES:
S1(=O)(=O)CC(NC(=O)CCc2c(c3c(oc2=O)cc2c(c(c(o2)C)C)c3)C)CC1
Canonical SMILES:
O=C(NC1CCS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
InChI:
InChI=1S/C21H23NO6S/c1-11-13(3)27-18-9-19-17(8-16(11)18)12(2)15(21(24)28-19)4-5-20(23)22-14-6-7-29(25,26)10-14/h8-9,14H,4-7,10H2,1-3H3,(H,22,23)
InChIKey:
JOEFIISZJWABTM-UHFFFAOYSA-N
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Cite this record
CBID:195696 http://www.chembase.cn/molecule-195696.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
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IUPAC Traditional name
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N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide
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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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14.660914
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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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1.1161221
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LogD (pH = 7.4)
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1.1161234
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Log P
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1.1161234
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Molar Refractivity
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107.357 cm3
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Polarizability
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43.01702 Å3
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Polar Surface Area
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102.68 Å2
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Rotatable Bonds
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4
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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