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

• ChemBase ID: 849021
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(nonc1C)OCCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H19N3O4/c1-11(2)10-22-14-6-4-5-13(9-14)15(20)17-7-8-21-16-12(3)18-23-19-16/h4-6,9H,1,7-8,10H2,2-3H3,(H,17,20)
• InChIKey: AUXHJJCFAIUFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.568545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8232244
• LogD (pH = 7.4): 1.8232245
• Log P: 1.8232245
• Molar Refractivity: 85.7688 cm^3
• Polarizability: 31.851662 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 86.48 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 3.61
• LOG S: -4.59