N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide

• ChemBase ID: 344794
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)Cc1c(onc1C)C)C
• Canonical SMILES: O=C(Cc1c(C)onc1C)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C16H18N4O2/c1-9-12(11(3)22-20-9)8-15(21)17-10(2)16-18-13-6-4-5-7-14(13)19-16/h4-7,10H,8H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: OYZGJNSDSDNHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,5-dimethyl-4-isoxazolyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.381091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.26621
• LogD (pH = 7.4): 1.3742418
• Log P: 1.3758664
• Molar Refractivity: 82.6117 cm^3
• Polarizability: 32.313774 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -3.89
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 4