N-benzyl-7-acetamido-N-ethyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 324299
• Molecular Formular: C26H27N5O2
• Molecular Mass: 441.52488
• Monoisotopic Mass: 441.21647513
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1ccccc1)CC)c2)CCc1ncccc1
• Canonical SMILES: CCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-3-30(17-20-9-5-4-6-10-20)26(33)21-15-23-25(24(16-21)29-19(2)32)31(18-28-23)14-12-22-11-7-8-13-27-22/h4-11,13,15-16,18H,3,12,14,17H2,1-2H3,(H,29,32)
• InChIKey: MFRCTEOUSKQWKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7-acetamido-N-ethyl-1-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-benzyl-7-acetamido-N-ethyl-1-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-N-benzyl-N-ethyl-1-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448583
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6015918
• LogD (pH = 7.4): 2.920111
• Log P: 2.9254491
• Molar Refractivity: 129.5941 cm^3
• Polarizability: 49.706932 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.33
• LOG S: -5.72
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7