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

• ChemBase ID: 774623
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: N1(C(=O)c2cc3ncn(c3c(NC(=O)COC)c2)CCc2ccccc2)C2CC(C1)CC2
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C25H28N4O3/c1-32-15-23(30)27-22-13-19(25(31)29-14-18-7-8-20(29)11-18)12-21-24(22)28(16-26-21)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: ZIBXXDDKPTUFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-phenylethyl)-1H-1,3-benzodiazol-7-yl)-2-methoxyacetamide
• IUPAC Traditional name: N-(6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-3-(2-phenylethyl)-1,3-benzodiazol-4-yl)-2-methoxyacetamide
• Synonyms: N-[5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-(2-phenylethyl)-1H-benzimidazol-7-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525481
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5772064
• LogD (pH = 7.4): 2.6582685
• Log P: 2.659469
• Molar Refractivity: 123.9732 cm^3
• Polarizability: 47.605244 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: -5.15
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6