4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole

• ChemBase ID: 857623
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O4/c1-14-10-15(2)25(23-14)16-8-9-24(11-16)21(26)19-12-29-20(22-19)13-28-18-6-4-17(27-3)5-7-18/h4-7,10,12,16H,8-9,11,13H2,1-3H3
• InChIKey: HFRGATHYTYPREI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole
• IUPAC Traditional name: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-2-(4-methoxyphenoxymethyl)-1,3-oxazole
• Synonyms: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-2-[(4-methoxyphenoxy)methyl]-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5872225
• LogD (pH = 7.4): 1.5899563
• Log P: 1.5899913
• Molar Refractivity: 117.4334 cm^3
• Polarizability: 40.389927 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.57
• LOG S: -2.58
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 6