7-(furan-3-ylmethyl)-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 690863
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n12c(nnc1CCN(Cc1cocc1)CC2)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C15H20N4O2/c1-2-13(21-8-1)15-17-16-14-3-5-18(6-7-19(14)15)10-12-4-9-20-11-12/h4,9,11,13H,1-3,5-8,10H2
• InChIKey: WXYVKCGHYMEDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(furan-3-ylmethyl)-3-(oxolan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(furan-3-ylmethyl)-3-(oxolan-2-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3-furylmethyl)-3-(tetrahydro-2-furanyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3570268
• LogD (pH = 7.4): 0.27829072
• Log P: 0.6294668
• Molar Refractivity: 80.0322 cm^3
• Polarizability: 29.918934 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.28
• LOG S: -0.96
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 3