2-chloro-5-acetamido-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide

• ChemBase ID: 539015
• Molecular Formular: C14H15ClN4O4
• Molecular Mass: 338.7463
• Monoisotopic Mass: 338.07818266
• SMILES: c1(C(=O)NCCOc2nonc2C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NCCOc1nonc1C)Cl
• InChI: InChI=1S/C14H15ClN4O4/c1-8-14(19-23-18-8)22-6-5-16-13(21)11-7-10(17-9(2)20)3-4-12(11)15/h3-4,7H,5-6H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: QJMJOBOQYQEMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-acetamido-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide
• IUPAC Traditional name: 2-chloro-5-acetamido-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide
• Synonyms: 5-(acetylamino)-2-chloro-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.218146
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84803975
• LogD (pH = 7.4): 0.8480392
• Log P: 0.8480398
• Molar Refractivity: 85.5287 cm^3
• Polarizability: 30.964725 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.58
• LOG S: -3.02
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 6