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2-(furan-2-yl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
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ChemBase ID:
450176
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Molecular Formular:
C21H19N5O2
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Molecular Mass:
373.40786
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Monoisotopic Mass:
373.15387487
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SMILES and InChIs
SMILES:
n1c(onc1c1ccccc1)C1N(Cc2cnc(nc2)c2occc2)CCC1
Canonical SMILES:
c1ccc(cc1)c1noc(n1)C1CCCN1Cc1cnc(nc1)c1ccco1
InChI:
InChI=1S/C21H19N5O2/c1-2-6-16(7-3-1)19-24-21(28-25-19)17-8-4-10-26(17)14-15-12-22-20(23-13-15)18-9-5-11-27-18/h1-3,5-7,9,11-13,17H,4,8,10,14H2
InChIKey:
OPEQSXOTBUSZMY-UHFFFAOYSA-N
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Cite this record
CBID:450176 http://www.chembase.cn/molecule-450176.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(furan-2-yl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
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IUPAC Traditional name
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2-(furan-2-yl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
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Synonyms
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2-(2-furyl)-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}pyrimidine
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.5647278
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LogD (pH = 7.4)
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3.881555
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Log P
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4.008374
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Molar Refractivity
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126.3201 cm3
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Polarizability
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40.674976 Å3
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Polar Surface Area
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81.08 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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0
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Log P
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2.81
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LOG S
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-3.31
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Polar Surface Area
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81.08 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