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

• ChemBase ID: 481705
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O1CCCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-2-6-17(7-3-1)8-4-9-19-23-21(27-24-19)18-10-11-20(22-16-18)25-12-5-14-26-15-13-25/h1-3,6-7,10-11,16H,4-5,8-9,12-15H2
• InChIKey: VIOQZUJDTRLEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 3.48
• LOG S: -5.2
• Polar Surface Area: 64.28 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.2985587
• LogD (pH = 7.4): 4.377934
• Log P: 4.379051
• Molar Refractivity: 116.8491 cm^3
• Polarizability: 40.090485 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6