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2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
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ChemBase ID:
200601
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Molecular Formular:
C19H19NO6
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Molecular Mass:
357.35726
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Monoisotopic Mass:
357.12123733
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SMILES and InChIs
SMILES:
c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(=O)O
Canonical SMILES:
Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2)C
InChI:
InChI=1S/C19H19NO6/c1-9-11(3)25-15-7-16-14(6-13(9)15)10(2)12(19(24)26-16)4-5-17(21)20-8-18(22)23/h6-7H,4-5,8H2,1-3H3,(H,20,21)(H,22,23)
InChIKey:
YCPRQBGISSWVDV-UHFFFAOYSA-N
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Cite this record
CBID:200601 http://www.chembase.cn/molecule-200601.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)acetic acid
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IUPAC Traditional name
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(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)acetic 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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3.3070993
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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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-0.3621129
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LogD (pH = 7.4)
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-1.6105686
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Log P
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1.8140231
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Molar Refractivity
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92.8906 cm3
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Polarizability
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36.405403 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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5
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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