3-(furan-3-yl)-2,4,5-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

• ChemBase ID: 324159
• Molecular Formular: C18H11N3O
• Molecular Mass: 285.29944
• Monoisotopic Mass: 285.09021199
• SMILES: n12c(nnc1c1cocc1)c1c(c3c2cccc3)cccc1
• Canonical SMILES: o1ccc(c1)c1nnc2n1c1ccccc1c1c2cccc1
• InChI: InChI=1S/C18H11N3O/c1-2-7-15-13(5-1)14-6-3-4-8-16(14)21-17(19-20-18(15)21)12-9-10-22-11-12/h1-11H
• InChIKey: UYUZSAPEKQSZEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• IUPAC Traditional name: 3-(furan-3-yl)-2,4,5-triazatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• Synonyms: 3-(3-furyl)[1,2,4]triazolo[4,3-f]phenanthridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9724312
• LogD (pH = 7.4): 2.9724677
• Log P: 2.9724681
• Molar Refractivity: 96.5455 cm^3
• Polarizability: 34.688225 Å^3
• Polar Surface Area: 43.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -5.63
• Polar Surface Area: 43.33 Å^2
• Rotatable Bonds: 1