5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 359515
• Molecular Formular: C21H22ClN3O3
• Molecular Mass: 399.87068
• Monoisotopic Mass: 399.13496926
• SMILES: c1(C(=O)N(C(c2ncccc2)C)C)noc(c1)COc1cc(c(c(c1)C)Cl)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl)C(c1ccccn1)C
• InChI: InChI=1S/C21H22ClN3O3/c1-13-9-16(10-14(2)20(13)22)27-12-17-11-19(24-28-17)21(26)25(4)15(3)18-7-5-6-8-23-18/h5-11,15H,12H2,1-4H3
• InChIKey: UNBPGJQOCRPQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-methyl-N-[1-(pyridin-2-yl)ethyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-methyl-N-[1-(2-pyridinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2818384
• LogD (pH = 7.4): 4.296175
• Log P: 4.2963614
• Molar Refractivity: 108.2677 cm^3
• Polarizability: 40.898407 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.64
• LOG S: -5.45
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6