2-acetamido-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase ID: 740757
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)CNC(=O)C)CC
• Canonical SMILES: CCN(C(=O)CNC(=O)C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C16H22N4O2/c1-4-20(16(22)10-17-12(3)21)8-7-15-18-13-6-5-11(2)9-14(13)19-15/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: YQKJEMMFQZNEMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-acetamido-N-ethyl-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide
• Synonyms: 2-(acetylamino)-N-ethyl-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.040191
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06291049
• LogD (pH = 7.4): 0.49275395
• Log P: 0.5029204
• Molar Refractivity: 84.4021 cm^3
• Polarizability: 33.551838 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.35
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6