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2-ethyl-7-(2-methoxybenzamido)-1-methyl-N,N-bis(prop-2-en-1-yl)-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
321464
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Molecular Formular:
C25H28N4O3
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Molecular Mass:
432.51482
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Monoisotopic Mass:
432.21614078
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SMILES and InChIs
SMILES:
n1c(n(c2c1cc(C(=O)N(CC=C)CC=C)cc2NC(=O)c1c(OC)cccc1)C)CC
Canonical SMILES:
C=CCN(C(=O)c1cc(NC(=O)c2ccccc2OC)c2c(c1)nc(n2C)CC)CC=C
InChI:
InChI=1S/C25H28N4O3/c1-6-13-29(14-7-2)25(31)17-15-19-23(28(4)22(8-3)26-19)20(16-17)27-24(30)18-11-9-10-12-21(18)32-5/h6-7,9-12,15-16H,1-2,8,13-14H2,3-5H3,(H,27,30)
InChIKey:
OSGQQMHRUOHRMF-UHFFFAOYSA-N
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Cite this record
CBID:321464 http://www.chembase.cn/molecule-321464.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-ethyl-7-(2-methoxybenzamido)-1-methyl-N,N-bis(prop-2-en-1-yl)-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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2-ethyl-7-(2-methoxybenzamido)-1-methyl-N,N-bis(prop-2-en-1-yl)-1,3-benzodiazole-5-carboxamide
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Synonyms
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N,N-diallyl-2-ethyl-7-[(2-methoxybenzoyl)amino]-1-methyl-1H-benzimidazole-5-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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12.420375
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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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3.7956452
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LogD (pH = 7.4)
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3.9981017
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Log P
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4.0014863
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Molar Refractivity
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128.1267 cm3
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Polarizability
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48.543617 Å3
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.87
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LOG S
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-5.56
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Polar Surface Area
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76.46 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent