5-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

• ChemBase ID: 505018
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: n1c(noc1COc1c2c(OCCO2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)COc1cccc2c1OCCO2
• InChI: InChI=1S/C18H16N2O5/c1-21-13-7-5-12(6-8-13)18-19-16(25-20-18)11-24-15-4-2-3-14-17(15)23-10-9-22-14/h2-8H,9-11H2,1H3
• InChIKey: NIZNOEGWWZVXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
• Synonyms: 5-[(2,3-dihydro-1,4-benzodioxin-5-yloxy)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.52
• LOG S: -4.69
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0

JChem

• Molar Refractivity: 99.9086 cm^3
• Polarizability: 34.678226 Å^3
• Polar Surface Area: 75.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0833406
• LogD (pH = 7.4): 3.0833406
• Log P: 3.0833406