N-[1-(2-chlorophenyl)ethyl]-5-[(4-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 426072
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: c1(noc(c1)CN1CCC(CC1)O)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: OC1CCN(CC1)Cc1onc(c1)C(=O)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-12(15-4-2-3-5-16(15)19)20-18(24)17-10-14(25-21-17)11-22-8-6-13(23)7-9-22/h2-5,10,12-13,23H,6-9,11H2,1H3,(H,20,24)
• InChIKey: IUHBWCDTOFKCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.261214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33825862
• LogD (pH = 7.4): 1.6103989
• Log P: 1.7225082
• Molar Refractivity: 97.0838 cm^3
• Polarizability: 36.808933 Å^3
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -2.23
• Polar Surface Area: 78.6 Å^2
• Rotatable Bonds: 5