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

• ChemBase ID: 502510
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: n1oc(cc1CNC(=O)c1ccc(OCC(=C)C)cc1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1ccc(cc1)OCC(=C)C)C
• InChI: InChI=1S/C19H24N2O3/c1-13(2)9-18-10-16(21-24-18)11-20-19(22)15-5-7-17(8-6-15)23-12-14(3)4/h5-8,10,13H,3,9,11-12H2,1-2,4H3,(H,20,22)
• InChIKey: SQHJHNGOYXLCPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -4.93

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.767626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4886627
• LogD (pH = 7.4): 3.488664
• Log P: 3.488664
• Molar Refractivity: 94.2967 cm^3
• Polarizability: 35.66452 Å^3
• Polar Surface Area: 64.36 Å^2