[3-(1H-1,2,3-benzotriazol-1-yl)propyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine

• ChemBase ID: 402960
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(nc(on1)CNCCCn1nnc2c1cccc2)c1occc1
• Canonical SMILES: C(CCn1nnc2c1cccc2)NCc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H16N6O2/c1-2-6-13-12(5-1)19-21-22(13)9-4-8-17-11-15-18-16(20-24-15)14-7-3-10-23-14/h1-3,5-7,10,17H,4,8-9,11H2
• InChIKey: ONRFMAMSXVUXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,3-benzotriazol-1-yl)propyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• IUPAC Traditional name: [3-(1,2,3-benzotriazol-1-yl)propyl]({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amine
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04737386
• LogD (pH = 7.4): 1.7000644
• Log P: 2.0845444
• Molar Refractivity: 109.2216 cm^3
• Polarizability: 34.44651 Å^3
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.82
• LOG S: -2.11
• Polar Surface Area: 94.8 Å^2
• Rotatable Bonds: 7