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

• ChemBase ID: 748957
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: COc1cccc(c1OC)c1noc(n1)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C20H22N4O4/c1-25-16-6-3-5-15(18(16)26-2)19-22-20(28-23-19)14-7-8-17(21-13-14)24-9-4-11-27-12-10-24/h3,5-8,13H,4,9-12H2,1-2H3
• InChIKey: WXRFXDRCAPNCPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 3.1036434
• LogD (pH = 7.4): 3.1825175
• Log P: 3.1836267
• Molar Refractivity: 126.6383 cm^3
• Polarizability: 40.45872 Å^3
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.02
• LOG S: -3.69
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 3