2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase ID: 323161
• Molecular Formular: C18H16N4O4
• Molecular Mass: 352.34404
• Monoisotopic Mass: 352.11715501
• SMILES: n1c(noc1CN(C(=O)Cc1cc2c(OCO2)cc1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H16N4O4/c1-22(10-16-20-18(21-26-16)13-4-6-19-7-5-13)17(23)9-12-2-3-14-15(8-12)25-11-24-14/h2-8H,9-11H2,1H3
• InChIKey: KNAKSJQYHROPRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-methyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8193195
• LogD (pH = 7.4): 1.8198617
• Log P: 1.8198686
• Molar Refractivity: 102.558 cm^3
• Polarizability: 35.491024 Å^3
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.87
• LOG S: -3.37
• Polar Surface Area: 90.58 Å^2
• Rotatable Bonds: 5