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

• ChemBase ID: 441690
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-14(13-24)21-17-11-10-16(12-20-17)19-22-18(23-25-19)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,10-12,14,24H,5,8-9,13H2,1H3,(H,20,21)
• InChIKey: TVXRAGNYHFCBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114037
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5592792
• LogD (pH = 7.4): 3.6697283
• Log P: 3.6713452
• Molar Refractivity: 109.3855 cm^3
• Polarizability: 37.063595 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.86
• LOG S: -4.96
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 8