N-(oxan-3-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase ID: 732345
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC2COCCC2)cc1
• Canonical SMILES: C1CCC(CO1)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-6-16(7-3-1)8-4-10-20-24-21(27-25-20)17-11-12-19(22-14-17)23-18-9-5-13-26-15-18/h1-3,6-7,11-12,14,18H,4-5,8-10,13,15H2,(H,22,23)
• InChIKey: YHRUOFMNOKIRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC Traditional name: N-(oxan-3-yl)-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• Synonyms: 5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-N-(tetrahydro-2H-pyran-3-yl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.806522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.158093
• LogD (pH = 7.4): 4.267907
• Log P: 4.2695136
• Molar Refractivity: 116.9291 cm^3
• Polarizability: 40.09092 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.26
• LOG S: -5.5
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7