N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase ID: 496363
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(onc(c1)CC)C(NC(=O)c1ccc(OCC(=C)C)cc1)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C18H22N2O3/c1-5-15-10-17(23-20-15)13(4)19-18(21)14-6-8-16(9-7-14)22-11-12(2)3/h6-10,13H,2,5,11H2,1,3-4H3,(H,19,21)
• InChIKey: FRBHCESFIKKHPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.81473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1219995
• LogD (pH = 7.4): 3.1220026
• Log P: 3.1220026
• Molar Refractivity: 89.5103 cm^3
• Polarizability: 33.822803 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 7