5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 418111
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(noc(c1)CC)C(=O)NCC(N1CCC(CC1)C)c1ccc(cc1)C
• Canonical SMILES: CCc1onc(c1)C(=O)NCC(c1ccc(cc1)C)N1CCC(CC1)C
• InChI: InChI=1S/C21H29N3O2/c1-4-18-13-19(23-26-18)21(25)22-14-20(17-7-5-15(2)6-8-17)24-11-9-16(3)10-12-24/h5-8,13,16,20H,4,9-12,14H2,1-3H3,(H,22,25)
• InChIKey: AMXBYRRDTLMGJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-ethyl-N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.394292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3568095
• LogD (pH = 7.4): 3.130785
• Log P: 3.973733
• Molar Refractivity: 104.8105 cm^3
• Polarizability: 39.642517 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.25
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6