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N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
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ChemBase ID:
470033
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Molecular Formular:
C19H19N5O3
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Molecular Mass:
365.38586
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Monoisotopic Mass:
365.14878949
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SMILES and InChIs
SMILES:
n1c([nH]c2c1ccc(c2)OC)CCNC(=O)c1cc2NC(=O)CNc2cc1
Canonical SMILES:
COc1ccc2c(c1)[nH]c(n2)CCNC(=O)c1ccc2c(c1)NC(=O)CN2
InChI:
InChI=1S/C19H19N5O3/c1-27-12-3-5-14-16(9-12)23-17(22-14)6-7-20-19(26)11-2-4-13-15(8-11)24-18(25)10-21-13/h2-5,8-9,21H,6-7,10H2,1H3,(H,20,26)(H,22,23)(H,24,25)
InChIKey:
HLSISFAWHFXLQT-UHFFFAOYSA-N
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Cite this record
CBID:470033 http://www.chembase.cn/molecule-470033.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
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IUPAC Traditional name
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N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
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Synonyms
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N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3-oxo-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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11.713254
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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0.2615029
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LogD (pH = 7.4)
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0.6152057
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Log P
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0.6226189
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Molar Refractivity
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102.5435 cm3
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Polarizability
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38.563194 Å3
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Polar Surface Area
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108.14 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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H Acceptors
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4
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H Donor
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4
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Log P
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1.74
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LOG S
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-3.35
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Polar Surface Area
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108.14 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent