2-methoxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one

• ChemBase ID: 444884
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: n12c(nnc1CCc1ccccc1)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCc2n(CC1)c(nn2)CCc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-23-13-17(22)20-10-9-16-19-18-15(21(16)12-11-20)8-7-14-5-3-2-4-6-14/h2-6H,7-13H2,1H3
• InChIKey: RQOXLSMDHODRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
• Synonyms: 7-(methoxyacetyl)-3-(2-phenylethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.818344
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.65226585
• LogD (pH = 7.4): 0.65279055
• Log P: 0.6527972
• Molar Refractivity: 89.214 cm^3
• Polarizability: 33.456955 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.97
• LOG S: -2.32
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5