2-[(2,6-dimethylphenyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

• ChemBase ID: 347290
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1nc(oc1CNC(=O)C(Nc1c(cccc1C)C)C)C
• Canonical SMILES: O=C(C(Nc1c(C)cccc1C)C)NCc1nnc(o1)C
• InChI: InChI=1S/C15H20N4O2/c1-9-6-5-7-10(2)14(9)17-11(3)15(20)16-8-13-19-18-12(4)21-13/h5-7,11,17H,8H2,1-4H3,(H,16,20)
• InChIKey: VUDMUSXUJVKSEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,6-dimethylphenyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 2-[(2,6-dimethylphenyl)amino]-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• Synonyms: N~2~-(2,6-dimethylphenyl)-N~1~-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.554315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.838184
• LogD (pH = 7.4): 0.8384852
• Log P: 0.83849174
• Molar Refractivity: 82.9375 cm^3
• Polarizability: 30.059134 Å^3
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.3
• LOG S: -2.91
• Polar Surface Area: 80.05 Å^2
• Rotatable Bonds: 5