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6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
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ChemBase ID:
321986
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Molecular Formular:
C20H26F4N2O3
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Molecular Mass:
418.4256528
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Monoisotopic Mass:
418.18795558
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SMILES and InChIs
SMILES:
N1(C(=O)CN(C(=O)CCC(F)(F)F)CC(C1)OCc1cc(F)ccc1)CC(C)C
Canonical SMILES:
CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)CCC(F)(F)F)C
InChI:
InChI=1S/C20H26F4N2O3/c1-14(2)9-25-10-17(29-13-15-4-3-5-16(21)8-15)11-26(12-19(25)28)18(27)6-7-20(22,23)24/h3-5,8,14,17H,6-7,9-13H2,1-2H3
InChIKey:
UVUFJWCYPVZXBF-UHFFFAOYSA-N
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Cite this record
CBID:321986 http://www.chembase.cn/molecule-321986.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
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IUPAC Traditional name
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6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
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Synonyms
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6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
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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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19.446169
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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2.8234675
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LogD (pH = 7.4)
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2.8234675
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Log P
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2.8234675
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Molar Refractivity
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99.2886 cm3
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Polarizability
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37.567432 Å3
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Polar Surface Area
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49.85 Å2
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Rotatable Bonds
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8
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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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0
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Log P
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4.15
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LOG S
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-3.56
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Polar Surface Area
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49.85 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent