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2,3-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinoxaline-6-carboxamide
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ChemBase ID:
450155
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Molecular Formular:
C20H22N4OS
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Molecular Mass:
366.47988
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Monoisotopic Mass:
366.15143234
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SMILES and InChIs
SMILES:
n1c(sc2c1CCCC2)CCNC(=O)c1cc2nc(c(nc2cc1)C)C
Canonical SMILES:
O=C(c1ccc2c(c1)nc(c(n2)C)C)NCCc1nc2c(s1)CCCC2
InChI:
InChI=1S/C20H22N4OS/c1-12-13(2)23-17-11-14(7-8-15(17)22-12)20(25)21-10-9-19-24-16-5-3-4-6-18(16)26-19/h7-8,11H,3-6,9-10H2,1-2H3,(H,21,25)
InChIKey:
UIEFFNILPZEOBD-UHFFFAOYSA-N
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Cite this record
CBID:450155 http://www.chembase.cn/molecule-450155.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,3-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinoxaline-6-carboxamide
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IUPAC Traditional name
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2,3-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]quinoxaline-6-carboxamide
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Synonyms
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2,3-dimethyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-6-quinoxalinecarboxamide
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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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14.80838
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.787312
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LogD (pH = 7.4)
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2.7881787
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Log P
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2.7881896
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Molar Refractivity
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101.4524 cm3
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Polarizability
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39.936676 Å3
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Polar Surface Area
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67.77 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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3.79
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LOG S
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-5.11
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Polar Surface Area
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67.77 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent