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(2S)-1-acetyl-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
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ChemBase ID:
470263
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Molecular Formular:
C20H21FN4O3
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Molecular Mass:
384.4041432
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Monoisotopic Mass:
384.15976877
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SMILES and InChIs
SMILES:
c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)[C@H]1N(C(=O)C)CCC1)F
Canonical SMILES:
O=C([C@@H]1CCCN1C(=O)C)NCC1Cc2c(O1)c(cc(c2)F)c1cnccn1
InChI:
InChI=1S/C20H21FN4O3/c1-12(26)25-6-2-3-18(25)20(27)24-10-15-8-13-7-14(21)9-16(19(13)28-15)17-11-22-4-5-23-17/h4-5,7,9,11,15,18H,2-3,6,8,10H2,1H3,(H,24,27)/t15?,18-/m0/s1
InChIKey:
KAVWHBNBJIOHJO-PKHIMPSTSA-N
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Cite this record
CBID:470263 http://www.chembase.cn/molecule-470263.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-1-acetyl-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
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IUPAC Traditional name
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(2S)-1-acetyl-N-{[5-fluoro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
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Synonyms
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1-acetyl-N-{[5-fluoro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide
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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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14.278971
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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0.41366956
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LogD (pH = 7.4)
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0.41367218
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Log P
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0.41367227
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Molar Refractivity
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98.5479 cm3
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Polarizability
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39.227997 Å3
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Polar Surface Area
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84.42 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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5
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H Donor
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1
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Log P
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1.26
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LOG S
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-3.27
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Polar Surface Area
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84.42 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