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4-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
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ChemBase ID:
200124
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Molecular Formular:
C25H23NO6
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Molecular Mass:
433.45322
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Monoisotopic Mass:
433.15253746
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SMILES and InChIs
SMILES:
c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CCC(=O)NCCCC(=O)O
Canonical SMILES:
O=C(NCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
InChI:
InChI=1S/C25H23NO6/c1-15-17(9-10-23(27)26-11-5-8-24(28)29)25(30)32-22-13-21-19(12-18(15)22)20(14-31-21)16-6-3-2-4-7-16/h2-4,6-7,12-14H,5,8-11H2,1H3,(H,26,27)(H,28,29)
InChIKey:
WJKSGRQJLJMZDA-UHFFFAOYSA-N
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Cite this record
CBID:200124 http://www.chembase.cn/molecule-200124.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(3-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)butanoic acid
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IUPAC Traditional name
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4-(3-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)butanoic 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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4.381307
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.1250727
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LogD (pH = 7.4)
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0.3715899
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Log P
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3.2739398
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Molar Refractivity
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117.2903 cm3
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Polarizability
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47.472942 Å3
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Polar Surface Area
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105.84 Å2
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Rotatable Bonds
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8
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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