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

• ChemBase ID: 478901
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: c12ncn(c1c(NC(=O)C)cc(C(=O)N(Cc1ccccc1)CCCC)c2)CCc1ncccc1
• Canonical SMILES: CCCCN(C(=O)c1cc(NC(=O)C)c2c(c1)ncn2CCc1ccccn1)Cc1ccccc1
• InChI: InChI=1S/C28H31N5O2/c1-3-4-15-32(19-22-10-6-5-7-11-22)28(35)23-17-25-27(26(18-23)31-21(2)34)33(20-30-25)16-13-24-12-8-9-14-29-24/h5-12,14,17-18,20H,3-4,13,15-16,19H2,1-2H3,(H,31,34)
• InChIKey: ZRAILTSMQMZTAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.448579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5687146
• LogD (pH = 7.4): 3.8872025
• Log P: 3.8925402
• Molar Refractivity: 138.7191 cm^3
• Polarizability: 53.395256 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -6.37
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8