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

• ChemBase ID: 340939
• Molecular Formular: C18H23ClN2O3
• Molecular Mass: 350.83982
• Monoisotopic Mass: 350.13972029
• SMILES: C1(C(=O)NC2CC(OCC2)(C)C)ON=C(C1)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(C1ON=C(C1)Cc1cccc(c1)Cl)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C18H23ClN2O3/c1-18(2)11-14(6-7-23-18)20-17(22)16-10-15(21-24-16)9-12-4-3-5-13(19)8-12/h3-5,8,14,16H,6-7,9-11H2,1-2H3,(H,20,22)
• InChIKey: BZIMXQDFKOAWQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: 3-[(3-chlorophenyl)methyl]-N-(2,2-dimethyloxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: 3-(3-chlorobenzyl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6323307
• LogD (pH = 7.4): 2.635418
• Log P: 2.6354575
• Molar Refractivity: 92.2471 cm^3
• Polarizability: 36.18196 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.27
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 4