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N'-(2-ethoxyphenyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanediamide
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ChemBase ID:
340977
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Molecular Formular:
C18H23N3O4
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Molecular Mass:
345.39292
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Monoisotopic Mass:
345.16885623
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SMILES and InChIs
SMILES:
n1oc(cc1CCC)CNC(=O)CC(=O)Nc1c(OCC)cccc1
Canonical SMILES:
CCCc1noc(c1)CNC(=O)CC(=O)Nc1ccccc1OCC
InChI:
InChI=1S/C18H23N3O4/c1-3-7-13-10-14(25-21-13)12-19-17(22)11-18(23)20-15-8-5-6-9-16(15)24-4-2/h5-6,8-10H,3-4,7,11-12H2,1-2H3,(H,19,22)(H,20,23)
InChIKey:
HGGUBTUMIDALDY-UHFFFAOYSA-N
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Cite this record
CBID:340977 http://www.chembase.cn/molecule-340977.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N'-(2-ethoxyphenyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanediamide
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IUPAC Traditional name
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N'-(2-ethoxyphenyl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]propanediamide
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Synonyms
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N-(2-ethoxyphenyl)-N'-[(3-propylisoxazol-5-yl)methyl]malonamide
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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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12.11612
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.004546
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LogD (pH = 7.4)
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2.0045412
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Log P
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2.004549
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Molar Refractivity
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94.9473 cm3
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Polarizability
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35.51917 Å3
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Polar Surface Area
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93.46 Å2
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Rotatable Bonds
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9
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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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2
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Log P
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1.41
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LOG S
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-2.92
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Polar Surface Area
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93.46 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent