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

• ChemBase ID: 517841
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: N1CCCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-5-16(6-3-1)7-9-18-23-20(26-24-18)17-8-10-19(22-15-17)25-13-4-11-21-12-14-25/h1-3,5-6,8,10,15,21H,4,7,9,11-14H2
• InChIKey: AOWSPGLJJDKPIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 39.08535 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38059592
• LogD (pH = 7.4): 1.5339177
• Log P: 3.6707895
• Molar Refractivity: 113.929 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.31
• LOG S: -3.57