2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

• ChemBase ID: 755749
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(nnc(o1)CC)CN(C(=O)C(Oc1c(ccc(c1)C)C)C)CC
• Canonical SMILES: CCN(C(=O)C(Oc1cc(C)ccc1C)C)Cc1nnc(o1)CC
• InChI: InChI=1S/C18H25N3O3/c1-6-16-19-20-17(24-16)11-21(7-2)18(22)14(5)23-15-10-12(3)8-9-13(15)4/h8-10,14H,6-7,11H2,1-5H3
• InChIKey: POPKFOJQPAEHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• Synonyms: 2-(2,5-dimethylphenoxy)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.213741
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4890623
• LogD (pH = 7.4): 2.4890623
• Log P: 2.4890623
• Molar Refractivity: 93.4791 cm^3
• Polarizability: 35.114216 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.89
• LOG S: -3.23
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7