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N-[2-(7-methoxy-6-{[1-(2-methylphenyl)-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:
200610
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Molecular Formular:
C25H25N3O7
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Molecular Mass:
479.4819
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Monoisotopic Mass:
479.16925016
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SMILES and InChIs
SMILES:
N1(C(=O)C(=Cc2c(c3c(cc2CCN(C(=O)C)C)OCO3)OC)C(=O)NC1=O)c1c(C)cccc1
Canonical SMILES:
COc1c(C=C2C(=O)NC(=O)N(C2=O)c2ccccc2C)c(CCN(C(=O)C)C)cc2c1OCO2
InChI:
InChI=1S/C25H25N3O7/c1-14-7-5-6-8-19(14)28-24(31)18(23(30)26-25(28)32)12-17-16(9-10-27(3)15(2)29)11-20-22(21(17)33-4)35-13-34-20/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,30,32)
InChIKey:
XHLNFGQJSROEDP-UHFFFAOYSA-N
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Cite this record
CBID:200610 http://www.chembase.cn/molecule-200610.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(7-methoxy-6-{[1-(2-methylphenyl)-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-{[1-(2-methylphenyl)-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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7.560903
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H Acceptors
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7
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H Donor
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1
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LogD (pH = 5.5)
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2.097258
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LogD (pH = 7.4)
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1.8763916
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Log P
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2.1009738
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Molar Refractivity
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125.6357 cm3
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Polarizability
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47.949253 Å3
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Polar Surface Area
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114.48 Å2
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Rotatable Bonds
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6
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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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Z/E & Conformers
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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