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2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
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ChemBase ID:
200630
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Molecular Formular:
C19H23NO6
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Molecular Mass:
361.38902
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Monoisotopic Mass:
361.15253746
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(C(=O)O)CC
Canonical SMILES:
CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
InChI:
InChI=1S/C19H23NO6/c1-5-14(18(22)23)20-16(21)9-7-13-10(2)12-6-8-15(25-4)11(3)17(12)26-19(13)24/h6,8,14H,5,7,9H2,1-4H3,(H,20,21)(H,22,23)
InChIKey:
OHLPCNJMPWHYJG-UHFFFAOYSA-N
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Cite this record
CBID:200630 http://www.chembase.cn/molecule-200630.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
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IUPAC Traditional name
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2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-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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3.534887
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.43080926
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LogD (pH = 7.4)
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-0.9757273
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Log P
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2.3889537
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Molar Refractivity
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94.3809 cm3
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Polarizability
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36.497303 Å3
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Polar Surface Area
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101.93 Å2
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Rotatable Bonds
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7
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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