2-(2H-1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

• ChemBase ID: 863576
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c1-20(9-15-18-17(24-19-15)12-3-2-4-12)16(21)8-11-5-6-13-14(7-11)23-10-22-13/h5-7,12H,2-4,8-10H2,1H3
• InChIKey: BZULWVKSEYKBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3457325
• LogD (pH = 7.4): 2.3457325
• Log P: 2.3457325
• Molar Refractivity: 85.9284 cm^3
• Polarizability: 32.697937 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.55
• LOG S: -2.92
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 5