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N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
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ChemBase ID:
510105
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Molecular Formular:
C14H14FN3O3S
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Molecular Mass:
323.3426632
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Monoisotopic Mass:
323.07399054
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SMILES and InChIs
SMILES:
S1(=O)(=O)CC(C=C1)NC(=O)CCc1nc2c([nH]1)ccc(c2)F
Canonical SMILES:
O=C(NC1C=CS(=O)(=O)C1)CCc1nc2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C14H14FN3O3S/c15-9-1-2-11-12(7-9)18-13(17-11)3-4-14(19)16-10-5-6-22(20,21)8-10/h1-2,5-7,10H,3-4,8H2,(H,16,19)(H,17,18)
InChIKey:
IODYACAONFRTHC-UHFFFAOYSA-N
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Cite this record
CBID:510105 http://www.chembase.cn/molecule-510105.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
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IUPAC Traditional name
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N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
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Synonyms
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N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(5-fluoro-1H-benzimidazol-2-yl)propanamide
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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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11.861664
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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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-0.37406626
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LogD (pH = 7.4)
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-0.14096418
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Log P
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-0.13688475
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Molar Refractivity
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77.6989 cm3
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Polarizability
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31.662739 Å3
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Polar Surface Area
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91.92 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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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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Log P
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-0.1
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LOG S
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-2.78
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Polar Surface Area
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91.92 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