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

• ChemBase ID: 547817
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: N1=C(CC(O1)CNC(=O)c1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C17H22N2O3/c1-4-14-9-16(22-19-14)10-18-17(20)13-5-7-15(8-6-13)21-11-12(2)3/h5-8,16H,2,4,9-11H2,1,3H3,(H,18,20)
• InChIKey: CBHNTDHVFGHRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0248785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.880546
• LogD (pH = 7.4): 2.8852813
• Log P: 2.8853421
• Molar Refractivity: 84.9082 cm^3
• Polarizability: 32.702568 Å^3
• Polar Surface Area: 59.92 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: 3.03
• LOG S: -4.0
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 7