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

• ChemBase ID: 787464
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: c1(nc(c(o1)C)Cn1ncc(c1)C(=O)OCC)c1c(OCC)cccc1
• Canonical SMILES: CCOC(=O)c1cnn(c1)Cc1nc(oc1C)c1ccccc1OCC
• InChI: InChI=1S/C19H21N3O4/c1-4-24-17-9-7-6-8-15(17)18-21-16(13(3)26-18)12-22-11-14(10-20-22)19(23)25-5-2/h6-11H,4-5,12H2,1-3H3
• InChIKey: FIRXLFVVAFOKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-{[2-(2-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}pyrazole-4-carboxylate
• Synonyms: ethyl 1-{[2-(2-ethoxyphenyl)-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): 2.9326859
• LogD (pH = 7.4): 2.9326954
• Log P: 2.9326954
• Molar Refractivity: 117.9982 cm^3
• Polarizability: 37.161755 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.57
• LOG S: -4.84
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 8