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2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid
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ChemBase ID:
200364
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Molecular Formular:
C19H22N2O7
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Molecular Mass:
390.38718
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Monoisotopic Mass:
390.14270105
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SMILES and InChIs
SMILES:
c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)NCC(=O)NCC(=O)O)C)C)C
Canonical SMILES:
CC(C(=O)NCC(=O)NCC(=O)O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
InChI:
InChI=1S/C19H22N2O7/c1-9-10(2)19(26)28-17-11(3)14(6-5-13(9)17)27-12(4)18(25)21-7-15(22)20-8-16(23)24/h5-6,12H,7-8H2,1-4H3,(H,20,22)(H,21,25)(H,23,24)
InChIKey:
BIGXQGDWGCXSIM-UHFFFAOYSA-N
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Cite this record
CBID:200364 http://www.chembase.cn/molecule-200364.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}acetamido)acetic acid
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IUPAC Traditional name
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(2-{2-[(3,4,8-trimethyl-2-oxochromen-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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3.4670508
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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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-1.3530923
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LogD (pH = 7.4)
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-2.7147403
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Log P
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0.67023593
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Molar Refractivity
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97.8776 cm3
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Polarizability
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37.78211 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