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

• ChemBase ID: 334006
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: n1c(noc1c1cnc(NCCCO)cc1)c1c(C)cccc1
• Canonical SMILES: OCCCNc1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C17H18N4O2/c1-12-5-2-3-6-14(12)16-20-17(23-21-16)13-7-8-15(19-11-13)18-9-4-10-22/h2-3,5-8,11,22H,4,9-10H2,1H3,(H,18,19)
• InChIKey: DAUMCXLAGRHHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9330635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9065487
• LogD (pH = 7.4): 3.0286424
• Log P: 3.0304568
• Molar Refractivity: 111.7361 cm^3
• Polarizability: 34.142605 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -4.3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6