3-(2-chlorophenyl)-N-(1,2-oxazol-3-ylmethyl)-3-phenylpropanamide

• ChemBase ID: 735972
• Molecular Formular: C19H17ClN2O2
• Molecular Mass: 340.80348
• Monoisotopic Mass: 340.09785547
• SMILES: C(c1c(Cl)cccc1)(CC(=O)NCc1nocc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1ccccc1)NCc1nocc1
• InChI: InChI=1S/C19H17ClN2O2/c20-18-9-5-4-8-16(18)17(14-6-2-1-3-7-14)12-19(23)21-13-15-10-11-24-22-15/h1-11,17H,12-13H2,(H,21,23)
• InChIKey: KPWFISKQHPBXON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-(1,2-oxazol-3-ylmethyl)-3-phenylpropanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-(1,2-oxazol-3-ylmethyl)-3-phenylpropanamide
• Synonyms: 3-(2-chlorophenyl)-N-(3-isoxazolylmethyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.215238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6676543
• LogD (pH = 7.4): 3.6676538
• Log P: 3.6676543
• Molar Refractivity: 93.6663 cm^3
• Polarizability: 35.93506 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.89