2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase ID: 686830
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: n1c(C2Oc3c(OC2)cccc3)onc1c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1noc(n1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C15H11N3O3/c1-2-7-12-11(6-1)19-9-13(20-12)15-17-14(18-21-15)10-5-3-4-8-16-10/h1-8,13H,9H2
• InChIKey: NKTDYNWYDDQQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC Traditional name: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine
• Synonyms: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,2,4-oxadiazol-3-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8035667
• LogD (pH = 7.4): 2.8035667
• Log P: 2.8035667
• Molar Refractivity: 84.1986 cm^3
• Polarizability: 28.745262 Å^3
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -3.03
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 2