7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 413316
• Molecular Formular: C19H20N4O
• Molecular Mass: 320.3883
• Monoisotopic Mass: 320.16371128
• SMILES: n12c(nnc1)CCN(Cc1cc(Oc3ccccc3)ccc1)CC2
• Canonical SMILES: c1ccc(cc1)Oc1cccc(c1)CN1CCn2c(CC1)nnc2
• InChI: InChI=1S/C19H20N4O/c1-2-6-17(7-3-1)24-18-8-4-5-16(13-18)14-22-10-9-19-21-20-15-23(19)12-11-22/h1-8,13,15H,9-12,14H2
• InChIKey: SCJXDAVOGKZJIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-phenoxyphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 7-[(3-phenoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 7-(3-phenoxybenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.10501615
• LogD (pH = 7.4): 1.6654509
• Log P: 2.4228115
• Molar Refractivity: 95.5792 cm^3
• Polarizability: 36.03193 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -3.09
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4