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N-(2-{7-methoxy-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide
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ChemBase ID:
200672
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Molecular Formular:
C18H19N3O7
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Molecular Mass:
389.35936
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Monoisotopic Mass:
389.12229996
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SMILES and InChIs
SMILES:
C1(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC(=O)NC1=O
Canonical SMILES:
COc1c(C=C2C(=O)NC(=O)NC2=O)c(CCN(C(=O)C)C)cc2c1OCO2
InChI:
InChI=1S/C18H19N3O7/c1-9(22)21(2)5-4-10-6-13-15(28-8-27-13)14(26-3)11(10)7-12-16(23)19-18(25)20-17(12)24/h6-7H,4-5,8H2,1-3H3,(H2,19,20,23,24,25)
InChIKey:
ZIWHMSFEEOYKEU-UHFFFAOYSA-N
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Cite this record
CBID:200672 http://www.chembase.cn/molecule-200672.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-{7-methoxy-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide
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IUPAC Traditional name
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N-(2-{7-methoxy-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]-2H-1,3-benzodioxol-5-yl}ethyl)-N-methylacetamide
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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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7.8301005
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-0.29608518
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LogD (pH = 7.4)
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-0.42944434
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Log P
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-0.29408196
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Molar Refractivity
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95.9202 cm3
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Polarizability
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36.711067 Å3
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Polar Surface Area
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123.27 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)
Description
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Rotamers
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Show
data source
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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