1-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-2-ol

• ChemBase ID: 568337
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1c(noc1c1cnc(NCC(O)C)cc1)c1c(C)cccc1
• Canonical SMILES: CC(CNc1ccc(cn1)c1onc(n1)c1ccccc1C)O
• InChI: InChI=1S/C17H18N4O2/c1-11-5-3-4-6-14(11)16-20-17(23-21-16)13-7-8-15(19-10-13)18-9-12(2)22/h3-8,10,12,22H,9H2,1-2H3,(H,18,19)
• InChIKey: MWRXMUYNWMYCDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-2-ol
• IUPAC Traditional name: 1-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-2-ol
• Synonyms: 1-({5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279912
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2499025
• LogD (pH = 7.4): 3.3661807
• Log P: 3.3678958
• Molar Refractivity: 111.2895 cm^3
• Polarizability: 34.14255 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.88
• LOG S: -4.78
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 5