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N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
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ChemBase ID:
321144
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Molecular Formular:
C19H19F2N3O3
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Molecular Mass:
375.3692664
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Monoisotopic Mass:
375.13944792
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SMILES and InChIs
SMILES:
c1(=O)n(c2c([nH]1)cc(C(=O)NCc1cc(c(cc1)F)F)cc2)CCOCC
Canonical SMILES:
CCOCCn1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ccc(c(c1)F)F
InChI:
InChI=1S/C19H19F2N3O3/c1-2-27-8-7-24-17-6-4-13(10-16(17)23-19(24)26)18(25)22-11-12-3-5-14(20)15(21)9-12/h3-6,9-10H,2,7-8,11H2,1H3,(H,22,25)(H,23,26)
InChIKey:
ALJCYNOUWMRDRJ-UHFFFAOYSA-N
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Cite this record
CBID:321144 http://www.chembase.cn/molecule-321144.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
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IUPAC Traditional name
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N-[(3,4-difluorophenyl)methyl]-1-(2-ethoxyethyl)-2-oxo-3H-1,3-benzodiazole-5-carboxamide
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Synonyms
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N-(3,4-difluorobenzyl)-1-(2-ethoxyethyl)-2-oxo-2,3-dihydro-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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12.737211
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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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2.5844345
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LogD (pH = 7.4)
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2.5844326
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Log P
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2.5844345
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Molar Refractivity
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97.9233 cm3
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Polarizability
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35.537685 Å3
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Polar Surface Area
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70.67 Å2
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Rotatable Bonds
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7
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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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2.49
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LOG S
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-4.13
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Polar Surface Area
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76.12 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