ethyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate

• ChemBase ID: 537596
• Molecular Formular: C18H18FN3O4
• Molecular Mass: 359.3516232
• Monoisotopic Mass: 359.12813429
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C(=O)OCC)c1c(ccc(c1)OC)F
• Canonical SMILES: CCOC(=O)c1cnn(c1)Cc1nc(oc1C)c1cc(OC)ccc1F
• InChI: InChI=1S/C18H18FN3O4/c1-4-25-18(23)12-8-20-22(9-12)10-16-11(2)26-17(21-16)14-7-13(24-3)5-6-15(14)19/h5-9H,4,10H2,1-3H3
• InChIKey: IQVPEAFAGJTGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazole-4-carboxylate
• Synonyms: ethyl 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7185805
• LogD (pH = 7.4): 2.7185893
• Log P: 2.7185895
• Molar Refractivity: 113.466 cm^3
• Polarizability: 35.05196 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.18
• LOG S: -4.54
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 7