2-[(4-{8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazol-1-yl)methyl]pyridine

• ChemBase ID: 686713
• Molecular Formular: C20H14N4O
• Molecular Mass: 326.35136
• Monoisotopic Mass: 326.11676109
• SMILES: c1(nnn(c1)Cc1ncccc1)c1c2oc3c(c2ccc1)cccc3
• Canonical SMILES: c1ccc(nc1)Cn1nnc(c1)c1cccc2c1oc1c2cccc1
• InChI: InChI=1S/C20H14N4O/c1-2-10-19-15(7-1)16-8-5-9-17(20(16)25-19)18-13-24(23-22-18)12-14-6-3-4-11-21-14/h1-11,13H,12H2
• InChIKey: DIEQHJMCMDZUIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1H-1,2,3-triazol-1-yl)methyl]pyridine
• IUPAC Traditional name: 2-[(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}-1,2,3-triazol-1-yl)methyl]pyridine
• Synonyms: 2-[(4-dibenzo[b,d]furan-4-yl-1H-1,2,3-triazol-1-yl)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.76997
• LogD (pH = 7.4): 3.8189156
• Log P: 3.8195796
• Molar Refractivity: 105.1849 cm^3
• Polarizability: 39.70787 Å^3
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.56
• LOG S: -4.43
• Polar Surface Area: 56.74 Å^2
• Rotatable Bonds: 3