2-phenoxy-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide

• ChemBase ID: 461182
• Molecular Formular: C29H31N5O2
• Molecular Mass: 481.58874
• Monoisotopic Mass: 481.24777526
• SMILES: n12c(nnc1CCNC(=O)COc1ccccc1)CCN(CC2)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(COc1ccccc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H31N5O2/c35-29(22-36-26-9-5-2-6-10-26)30-17-15-27-31-32-28-16-18-33(19-20-34(27)28)21-23-11-13-25(14-12-23)24-7-3-1-4-8-24/h1-14H,15-22H2,(H,30,35)
• InChIKey: SYYMDNNSOOTEJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• IUPAC Traditional name: 2-phenoxy-N-(2-{7-[(4-phenylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)acetamide
• Synonyms: N-{2-[7-(4-biphenylylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886866
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7993094
• LogD (pH = 7.4): 2.5705452
• Log P: 3.3414476
• Molar Refractivity: 142.3803 cm^3
• Polarizability: 55.517834 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.88
• LOG S: -5.44
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9