3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide

• ChemBase ID: 765713
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nc(on1)CCC(=O)NCCCNc1ncc(cc1)C)c1c(C)cccc1
• Canonical SMILES: O=C(CCc1onc(n1)c1ccccc1C)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-8-9-18(24-14-15)22-12-5-13-23-19(27)10-11-20-25-21(26-28-20)17-7-4-3-6-16(17)2/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: QBSNYACOGYNPGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide
• IUPAC Traditional name: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide
• Synonyms: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-{3-[(5-methylpyridin-2-yl)amino]propyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.419509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1113975
• LogD (pH = 7.4): 3.2635605
• Log P: 3.412507
• Molar Refractivity: 121.5253 cm^3
• Polarizability: 41.33587 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.64
• LOG S: -4.22
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 9