3-[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase ID: 585301
• Molecular Formular: C14H9N3O3
• Molecular Mass: 267.23956
• Monoisotopic Mass: 267.06439116
• SMILES: n1c(noc1c1cnccc1)c1cc2c(OCO2)cc1
• Canonical SMILES: c1ccc(cn1)c1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H9N3O3/c1-2-10(7-15-5-1)14-16-13(17-20-14)9-3-4-11-12(6-9)19-8-18-11/h1-7H,8H2
• InChIKey: MKFBPFIDQRRYCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6492968
• LogD (pH = 7.4): 2.6535952
• Log P: 2.6536503
• Molar Refractivity: 90.7968 cm^3
• Polarizability: 27.569866 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: 1.94
• LOG S: -2.81
• Polar Surface Area: 70.27 Å^2
• Rotatable Bonds: 2