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5-acetamido-N-[2-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
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ChemBase ID:
321315
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Molecular Formular:
C26H26FN5O3
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Molecular Mass:
475.5147432
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Monoisotopic Mass:
475.20196794
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SMILES and InChIs
SMILES:
n1(c(nc2c1c(C(=O)NCCc1ccc(F)cc1)cc(c2)NC(=O)C)c1ncccc1)CCOC
Canonical SMILES:
COCCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCCc1ccc(cc1)F)c1ccccn1
InChI:
InChI=1S/C26H26FN5O3/c1-17(33)30-20-15-21(26(34)29-12-10-18-6-8-19(27)9-7-18)24-23(16-20)31-25(32(24)13-14-35-2)22-5-3-4-11-28-22/h3-9,11,15-16H,10,12-14H2,1-2H3,(H,29,34)(H,30,33)
InChIKey:
FLBRXEMGKAWCGE-UHFFFAOYSA-N
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Cite this record
CBID:321315 http://www.chembase.cn/molecule-321315.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-acetamido-N-[2-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-2-(pyridin-2-yl)-1H-1,3-benzodiazole-7-carboxamide
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IUPAC Traditional name
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6-acetamido-N-[2-(4-fluorophenyl)ethyl]-3-(2-methoxyethyl)-2-(pyridin-2-yl)-1,3-benzodiazole-4-carboxamide
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Synonyms
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5-(acetylamino)-N-[2-(4-fluorophenyl)ethyl]-1-(2-methoxyethyl)-2-(2-pyridinyl)-1H-benzimidazole-7-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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13.549562
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.0969765
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LogD (pH = 7.4)
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3.097015
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Log P
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3.0970156
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Molar Refractivity
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141.9035 cm3
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Polarizability
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50.805073 Å3
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Polar Surface Area
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98.14 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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6
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H Donor
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2
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Log P
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3.4
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LOG S
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-6.89
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Polar Surface Area
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98.14 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent