N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}ethanediamide

• ChemBase ID: 723670
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: n1c(noc1CC(C)C)CN(C(=O)C(=O)Nc1noc(c1)C)CC
• Canonical SMILES: CCN(C(=O)C(=O)Nc1noc(c1)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H21N5O4/c1-5-20(8-12-16-13(24-19-12)6-9(2)3)15(22)14(21)17-11-7-10(4)23-18-11/h7,9H,5-6,8H2,1-4H3,(H,17,18,21)
• InChIKey: FEKLFFTZZXRKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}ethanediamide
• IUPAC Traditional name: N-ethyl-N'-(5-methyl-1,2-oxazol-3-yl)-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}ethanediamide
• Synonyms: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N'-(5-methylisoxazol-3-yl)ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.25756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.049941
• LogD (pH = 7.4): 2.0493672
• Log P: 2.0499487
• Molar Refractivity: 88.9419 cm^3
• Polarizability: 31.853167 Å^3
• Polar Surface Area: 114.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.41
• LOG S: -2.0
• Polar Surface Area: 114.36 Å^2
• Rotatable Bonds: 7