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5-ethyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
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ChemBase ID:
398946
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Molecular Formular:
C22H26N4O2
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Molecular Mass:
378.46744
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Monoisotopic Mass:
378.20557609
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SMILES and InChIs
SMILES:
c1(cc(oc1CC)C(=O)NCc1c(n2cncc2)cccc1)CN1CCCC1
Canonical SMILES:
CCc1oc(cc1CN1CCCC1)C(=O)NCc1ccccc1n1cncc1
InChI:
InChI=1S/C22H26N4O2/c1-2-20-18(15-25-10-5-6-11-25)13-21(28-20)22(27)24-14-17-7-3-4-8-19(17)26-12-9-23-16-26/h3-4,7-9,12-13,16H,2,5-6,10-11,14-15H2,1H3,(H,24,27)
InChIKey:
CIFAHELXQSHALY-UHFFFAOYSA-N
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Cite this record
CBID:398946 http://www.chembase.cn/molecule-398946.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-ethyl-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
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IUPAC Traditional name
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5-ethyl-N-{[2-(imidazol-1-yl)phenyl]methyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
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Synonyms
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5-ethyl-N-[2-(1H-imidazol-1-yl)benzyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide
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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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14.213527
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.39290696
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LogD (pH = 7.4)
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1.8226035
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Log P
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2.6647243
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Molar Refractivity
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120.7424 cm3
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Polarizability
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42.158047 Å3
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Polar Surface Area
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63.3 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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3.19
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LOG S
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-4.68
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Polar Surface Area
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63.3 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent