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

• ChemBase ID: 473696
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc(c(c1)C)C)Cc1cccnc1
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-18(9-15(14)2)26-13-19-11-20(24-27-19)21(25)23-16(3)10-17-5-4-8-22-12-17/h4-9,11-12,16H,10,13H2,1-3H3,(H,23,25)
• InChIKey: ILNRIWOUUIGJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.301166
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4330926
• LogD (pH = 7.4): 3.5223358
• Log P: 3.5236406
• Molar Refractivity: 103.7683 cm^3
• Polarizability: 39.01425 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -5.26
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 7