5-(1-benzofuran-2-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase ID: 392626
• Molecular Formular: C16H16N4O2
• Molecular Mass: 296.32384
• Monoisotopic Mass: 296.12732577
• SMILES: c1(oc2c(c1)cccc2)c1nc(nnc1)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1nncc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C16H16N4O2/c1-2-6-14-11(4-1)8-15(22-14)13-10-18-20-16(19-13)17-9-12-5-3-7-21-12/h1-2,4,6,8,10,12H,3,5,7,9H2,(H,17,19,20)
• InChIKey: HOFTVNXPNPWDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzofuran-2-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-(1-benzofuran-2-yl)-N-(oxolan-2-ylmethyl)-1,2,4-triazin-3-amine
• Synonyms: 5-(1-benzofuran-2-yl)-N-(tetrahydro-2-furanylmethyl)-1,2,4-triazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.633239
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7523155
• LogD (pH = 7.4): 1.7523165
• Log P: 1.7523189
• Molar Refractivity: 84.4629 cm^3
• Polarizability: 33.320282 Å^3
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.17
• LOG S: -3.92
• Polar Surface Area: 73.07 Å^2
• Rotatable Bonds: 4