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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
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ChemBase ID:
341547
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Molecular Formular:
C16H17FN4OS
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Molecular Mass:
332.3957832
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Monoisotopic Mass:
332.1107104
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cc(cc2)F)CCC(=O)NCc1nc(cs1)CC
Canonical SMILES:
CCc1csc(n1)CNC(=O)CCc1nc2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C16H17FN4OS/c1-2-11-9-23-16(19-11)8-18-15(22)6-5-14-20-12-4-3-10(17)7-13(12)21-14/h3-4,7,9H,2,5-6,8H2,1H3,(H,18,22)(H,20,21)
InChIKey:
SZKRDKBBXGBXEQ-UHFFFAOYSA-N
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Cite this record
CBID:341547 http://www.chembase.cn/molecule-341547.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
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IUPAC Traditional name
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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanamide
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Synonyms
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N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-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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11.857264
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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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1.8178986
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LogD (pH = 7.4)
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2.051124
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Log P
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2.0552053
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Molar Refractivity
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85.6042 cm3
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Polarizability
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33.86273 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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6
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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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2.06
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LOG S
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-3.39
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Polar Surface Area
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70.67 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