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2,3-dioxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
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ChemBase ID:
341155
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Molecular Formular:
C21H21N3O3
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Molecular Mass:
363.40974
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Monoisotopic Mass:
363.15829155
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SMILES and InChIs
SMILES:
[nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)N(C/C=C/c1ccccc1)CCC)cc2
Canonical SMILES:
CCCN(C(=O)c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)C/C=C/c1ccccc1
InChI:
InChI=1S/C21H21N3O3/c1-2-12-24(13-6-9-15-7-4-3-5-8-15)21(27)16-10-11-17-18(14-16)23-20(26)19(25)22-17/h3-11,14H,2,12-13H2,1H3,(H,22,25)(H,23,26)/b9-6+
InChIKey:
GRRUNZFIVQOTBY-RMKNXTFCSA-N
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Cite this record
CBID:341155 http://www.chembase.cn/molecule-341155.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,3-dioxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
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IUPAC Traditional name
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2,3-dioxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,4-dihydroquinoxaline-6-carboxamide
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Synonyms
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2,3-dioxo-N-[(2E)-3-phenylprop-2-en-1-yl]-N-propyl-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.029478
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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3.1433055
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LogD (pH = 7.4)
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3.1423507
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Log P
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3.143318
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Molar Refractivity
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108.0108 cm3
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Polarizability
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38.982334 Å3
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Polar Surface Area
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78.51 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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H Acceptors
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3
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H Donor
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2
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Log P
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1.6
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LOG S
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-3.22
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Polar Surface Area
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86.03 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent