2-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]acetamide

• ChemBase ID: 530587
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: n1c(onc1C)CN(Cc1cc(OCC(=O)N)ccc1)C
• Canonical SMILES: CN(Cc1onc(n1)C)Cc1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C14H18N4O3/c1-10-16-14(21-17-10)8-18(2)7-11-4-3-5-12(6-11)20-9-13(15)19/h3-6H,7-9H2,1-2H3,(H2,15,19)
• InChIKey: UWNCBTPMXLKCKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]acetamide
• IUPAC Traditional name: 2-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]acetamide
• Synonyms: 2-[3-({methyl[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)phenoxy]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.373873
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2013784
• LogD (pH = 7.4): 0.6324841
• Log P: 0.66602665
• Molar Refractivity: 78.1508 cm^3
• Polarizability: 29.450378 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.38
• LOG S: -1.64
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7