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5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-7-carboxamide
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ChemBase ID:
370392
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Molecular Formular:
C21H21F3N4O3
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Molecular Mass:
434.4116496
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Monoisotopic Mass:
434.15657521
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SMILES and InChIs
SMILES:
c1(n(c2c(C(=O)NCC(F)(F)F)cc(cc2n1)NC(=O)C)CC)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)c1nc2c(n1CC)c(cc(c2)NC(=O)C)C(=O)NCC(F)(F)F
InChI:
InChI=1S/C21H21F3N4O3/c1-4-28-18-16(20(30)25-11-21(22,23)24)9-14(26-12(2)29)10-17(18)27-19(28)13-6-5-7-15(8-13)31-3/h5-10H,4,11H2,1-3H3,(H,25,30)(H,26,29)
InChIKey:
MFNAOZWEKDIKSJ-UHFFFAOYSA-N
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Cite this record
CBID:370392 http://www.chembase.cn/molecule-370392.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-acetamido-1-ethyl-2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-7-carboxamide
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IUPAC Traditional name
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6-acetamido-3-ethyl-2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1,3-benzodiazole-4-carboxamide
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Synonyms
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5-(acetylamino)-1-ethyl-2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-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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13.541324
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.9543252
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LogD (pH = 7.4)
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2.9739532
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Log P
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2.97421
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Molar Refractivity
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120.4668 cm3
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Polarizability
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41.631702 Å3
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Polar Surface Area
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85.25 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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5
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H Donor
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2
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Log P
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4.42
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LOG S
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-6.37
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Polar Surface Area
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85.25 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