7-(oxane-4-carbonyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 705744
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCc2n(CC1)c(nn2)CCc1ccccc1)C1CCOCC1
• InChI: InChI=1S/C20H26N4O2/c25-20(17-9-14-26-15-10-17)23-11-8-19-22-21-18(24(19)13-12-23)7-6-16-4-2-1-3-5-16/h1-5,17H,6-15H2
• InChIKey: LQOQVEDHVVPDFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxane-4-carbonyl)-3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-(oxane-4-carbonyl)-3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-(2-phenylethyl)-7-(tetrahydro-2H-pyran-4-ylcarbonyl)-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): 1.2473928
• LogD (pH = 7.4): 1.2479179
• Log P: 1.2479246
• Molar Refractivity: 101.5113 cm^3
• Polarizability: 38.24834 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.29
• LOG S: -2.89
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4