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2-{2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetamido}acetic acid
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ChemBase ID:
200329
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Molecular Formular:
C20H22N2O7
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Molecular Mass:
402.39788
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Monoisotopic Mass:
402.14270105
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SMILES and InChIs
SMILES:
c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C)CCC3
Canonical SMILES:
O=C(NCC(=O)O)CNC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C
InChI:
InChI=1S/C20H22N2O7/c1-10-15(28-11(2)19(26)22-8-16(23)21-9-17(24)25)7-6-13-12-4-3-5-14(12)20(27)29-18(10)13/h6-7,11H,3-5,8-9H2,1-2H3,(H,21,23)(H,22,26)(H,24,25)
InChIKey:
RGFKBWJCRHLDSR-UHFFFAOYSA-N
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Cite this record
CBID:200329 http://www.chembase.cn/molecule-200329.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetamido}acetic acid
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IUPAC Traditional name
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{2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]acetamido}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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3.4665287
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-1.3727509
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LogD (pH = 7.4)
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-2.7340467
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Log P
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0.65107864
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Molar Refractivity
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100.6764 cm3
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Polarizability
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38.89815 Å3
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Polar Surface Area
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131.03 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