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

• ChemBase ID: 560043
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(NC2CCOCC2)cc1
• Canonical SMILES: O1CCC(CC1)Nc1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-5-16(6-3-1)7-4-8-20-24-21(27-25-20)17-9-10-19(22-15-17)23-18-11-13-26-14-12-18/h1-3,5-6,9-10,15,18H,4,7-8,11-14H2,(H,22,23)
• InChIKey: WPEFGZBEBWLALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.116508
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7507548
• LogD (pH = 7.4): 3.865339
• Log P: 3.8670254
• Molar Refractivity: 117.1499 cm^3
• Polarizability: 40.090965 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: 3.13
• LOG S: -5.69
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 7