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

• ChemBase ID: 315471
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: S1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-2-5-16(6-3-1)7-4-8-18-22-20(25-23-18)17-9-10-19(21-15-17)24-11-13-26-14-12-24/h1-3,5-6,9-10,15H,4,7-8,11-14H2
• InChIKey: QYLLUGCEYKXMIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.828393
• LogD (pH = 7.4): 4.909004
• Log P: 4.9101405
• Molar Refractivity: 118.2693 cm^3
• Polarizability: 40.62061 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.19
• LOG S: -5.45
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 6