3-acetamido-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase ID: 446299
• Molecular Formular: C12H20N4O4
• Molecular Mass: 284.3116
• Monoisotopic Mass: 284.14845514
• SMILES: n1c(onc1COC)CN(C(=O)CCNC(=O)C)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)CCNC(=O)C)CC
• InChI: InChI=1S/C12H20N4O4/c1-4-16(12(18)5-6-13-9(2)17)7-11-14-10(8-19-3)15-20-11/h4-8H2,1-3H3,(H,13,17)
• InChIKey: NORDJYHFGAETGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC Traditional name: 3-acetamido-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• Synonyms: 3-(acetylamino)-N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8569765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0040718
• LogD (pH = 7.4): -1.0040717
• Log P: -1.0040717
• Molar Refractivity: 72.1443 cm^3
• Polarizability: 27.112467 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.67
• LOG S: -1.16
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 8