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N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4,4,4-trifluorobutanamide
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ChemBase ID:
322900
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Molecular Formular:
C18H17ClF3N3O2S
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Molecular Mass:
431.8596896
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Monoisotopic Mass:
431.06821014
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SMILES and InChIs
SMILES:
c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CCC(F)(F)F
Canonical SMILES:
CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CCC(F)(F)F
InChI:
InChI=1S/C18H17ClF3N3O2S/c1-28-17-23-5-3-14(25-17)10-6-11-7-12(27-16(11)13(19)8-10)9-24-15(26)2-4-18(20,21)22/h3,5-6,8,12H,2,4,7,9H2,1H3,(H,24,26)
InChIKey:
JVKRMWVSHDSYMC-UHFFFAOYSA-N
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Cite this record
CBID:322900 http://www.chembase.cn/molecule-322900.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4,4,4-trifluorobutanamide
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IUPAC Traditional name
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N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4,4,4-trifluorobutanamide
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Synonyms
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N-({7-chloro-5-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4,4,4-trifluorobutanamide
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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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12.039126
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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4.292599
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LogD (pH = 7.4)
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4.2929587
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Log P
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4.292972
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Molar Refractivity
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101.844 cm3
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Polarizability
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39.617813 Å3
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Polar Surface Area
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64.11 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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4
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H Donor
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1
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Log P
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3.39
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LOG S
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-6.95
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Polar Surface Area
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64.11 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent