N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase ID: 744259
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n12c(nnc1CCN(C(=O)C(c1ccccc1)OC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: COC(C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N5O3/c1-31-21(17-8-4-2-5-9-17)23(30)27-13-12-19-25-26-20(28(19)15-14-27)16-24-22(29)18-10-6-3-7-11-18/h2-11,21H,12-16H2,1H3,(H,24,29)
• InChIKey: NIDCVXITPJITBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[7-(2-methoxy-2-phenylacetyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• Synonyms: N-{[7-(2-methoxy-2-phenylacetyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0591533
• LogD (pH = 7.4): 1.0592086
• Log P: 1.0592093
• Molar Refractivity: 117.723 cm^3
• Polarizability: 44.19369 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -4.22
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5