N'-(2-ethoxyphenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide

• ChemBase ID: 476572
• Molecular Formular: C16H20N4O5
• Molecular Mass: 348.3538
• Monoisotopic Mass: 348.14336976
• SMILES: n1c(noc1COC)CNC(=O)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)CC(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C16H20N4O5/c1-3-24-12-7-5-4-6-11(12)18-15(22)8-14(21)17-9-13-19-16(10-23-2)25-20-13/h4-7H,3,8-10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: CSWUXZLGGLLICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.938195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.72823834
• LogD (pH = 7.4): 0.7282266
• Log P: 0.72823846
• Molar Refractivity: 90.8293 cm^3
• Polarizability: 33.66441 Å^3
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.76
• LOG S: -2.4
• Polar Surface Area: 115.58 Å^2
• Rotatable Bonds: 9