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

• ChemBase ID: 420874
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O1CCCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-5-16(6-3-1)7-9-18-22-20(26-23-18)17-8-10-19(21-15-17)24-11-4-13-25-14-12-24/h1-3,5-6,8,10,15H,4,7,9,11-14H2
• InChIKey: DBHZJAQIKVEYAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8783228
• LogD (pH = 7.4): 3.957695
• Log P: 3.9588118
• Molar Refractivity: 112.2481 cm^3
• Polarizability: 38.248222 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.95
• LOG S: -4.75
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5