N-(7-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide

• ChemBase ID: 411897
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N1CC2CC1CC2)CCc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c1-32-15-23(30)27-19-12-21(25(31)29-14-18-7-8-20(29)11-18)24-22(13-19)26-16-28(24)10-9-17-5-3-2-4-6-17/h2-6,12-13,16,18,20H,7-11,14-15H2,1H3,(H,27,30)
• InChIKey: CHUABPXJQFKJBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(7-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(7-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-phenylethyl)-1,3-benzodiazol-5-yl)-2-methoxyacetamide
• Synonyms: N-[7-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-(2-phenylethyl)-1H-benzimidazol-5-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3742
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5923862
• LogD (pH = 7.4): 2.6585326
• Log P: 2.659469
• Molar Refractivity: 123.9732 cm^3
• Polarizability: 47.605507 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -5.14
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6