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

• ChemBase ID: 364484
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n12c(nnc1CCN(Cc1occc1)CC2)C1OCCC1
• Canonical SMILES: C1COC(C1)c1nnc2n1CCN(CC2)Cc1ccco1
• InChI: InChI=1S/C15H20N4O2/c1-3-12(20-9-1)11-18-6-5-14-16-17-15(19(14)8-7-18)13-4-2-10-21-13/h1,3,9,13H,2,4-8,10-11H2
• InChIKey: WAFTYACHVQMHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0
• Log P: -0.28
• LOG S: -1.31
• Polar Surface Area: 56.32 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4814901
• LogD (pH = 7.4): 0.17197354
• Log P: 0.5494679
• Molar Refractivity: 79.9097 cm^3
• Polarizability: 29.919678 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 3