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

• ChemBase ID: 727792
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CCCNCC2)cc1
• Canonical SMILES: COc1cccc(c1OC)c1noc(n1)c1ccc(nc1)N1CCNCCC1
• InChI: InChI=1S/C20H23N5O3/c1-26-16-6-3-5-15(18(16)27-2)19-23-20(28-24-19)14-7-8-17(22-13-14)25-11-4-9-21-10-12-25/h3,5-8,13,21H,4,9-12H2,1-2H3
• InChIKey: JSLPEFVMEHNNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.39452425
• LogD (pH = 7.4): 0.7590298
• Log P: 2.8956041
• Molar Refractivity: 128.3192 cm^3
• Polarizability: 41.284595 Å^3
• Polar Surface Area: 85.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.11
• LOG S: -3.63
• Polar Surface Area: 85.54 Å^2
• Rotatable Bonds: 5