N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 684556
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)NC(c1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)NC(c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H22N4O4/c1-11(18-12(2)22-23-13(18)3)20-19(24)16-9-27-17(21-16)10-26-15-7-5-14(25-4)6-8-15/h5-9,11H,10H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: JLQGHQBGLZACQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carboxamide
• Synonyms: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2300825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6310475
• LogD (pH = 7.4): 1.6337246
• Log P: 1.6337645
• Molar Refractivity: 99.6965 cm^3
• Polarizability: 37.438457 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.22
• LOG S: -4.21
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6