2-ethyl-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 435129
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(n[nH]c1)c1ccc(cc1)OC
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1c[nH]nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H20N4O3/c1-4-15-21-11(2)17(25-15)18(23)19-9-13-10-20-22-16(13)12-5-7-14(24-3)8-6-12/h5-8,10H,4,9H2,1-3H3,(H,19,23)(H,20,22)
• InChIKey: XYSUNOQCBDTXGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.723597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7683557
• LogD (pH = 7.4): 1.7684851
• Log P: 1.768487
• Molar Refractivity: 93.8065 cm^3
• Polarizability: 36.22603 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -3.3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6